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Avogadro Project

@avogadro.cc
363 followers 32 following 57 posts

Advanced molecule editor and visualizer Building the next generation of molecular and materials visualization and editing tools avogadro.cc discuss.avogadro.cc

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Avogadro Project @avogadro.cc · 24/09/2026
Hmm, what's this? discuss.avogadro.cc/t/need-feedb...
Screenshot indicating two water molecules. Oxygen atoms are indicated with #1 and #4 symbols, with a panel on the left side indicating measurements, such as Distance 1-2 0.958 A, Distance 2-3 2.000 A, etc. allowing editing to change the distances and angles...
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Avogadro Project @avogadro.cc · 11/09/2026
We've been working on an internal-coordinate / z-matrix editor. How should we name it? #compchem (Keep in mind we need to translate into multiple languages) 1️⃣ Z-Matrix Editor 2️⃣ Internal Coordinate Editor 📊 Show results
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Avogadro Project @avogadro.cc · 11/09/2026
We've been working on an internal-coordinate / z-matrix editor. How should we name it? #compchem (Keep in mind we need to translate into multiple languages) 1️⃣ Z-Matrix Editor 2️⃣ Internal Coordinate Editor 📊 Show results
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Geoff Hutchison @geoffhutchison.net · 29/08/2026
A few weeks ago, I posted for the 2026 Avogadro Community Feedback Survey. Over 50 people responded, and several wrote multi-paragraph responses! I posted a summary to the forum and I want to include a few notes for #compchem discuss.avogadro.cc/t/avogadro-2...
discuss.avogadro.cc
Avogadro 2026 Survey Results
A few weeks ago, I posted the 2026 Community Feedback Survey - and I’d like to start doing this annually. Thank you to the 49 50 of you who filled out the development survey. Several people wrote…
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Avogadro Project @avogadro.cc · 08/08/2026
Do you use Avogadro? We'd like some feedback: No personal information is required - just a few minutes #compchem #chemsky forms.gle/FqNo8xe9KMPH...
forms.gle
Avogadro Community Feedback
Now that we've released Avogadro 2.0, we'd like to gain feedback and information on the user community -- how it's used, what you use it for, and how you heard about it to guide future development. T...
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Avogadro Project @avogadro.cc · 08/08/2026
Do you use Avogadro? We'd like some feedback: No personal information is required - just a few minutes #compchem #chemsky forms.gle/FqNo8xe9KMPH...
forms.gle
Avogadro Community Feedback
Now that we've released Avogadro 2.0, we'd like to gain feedback and information on the user community -- how it's used, what you use it for, and how you heard about it to guide future development. T...
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Avogadro Project @avogadro.cc · 06/08/2026
Avogadro now has over 25 Python plugins for: - input generation for common programs - partial charges and electrostatics - reading and writing file formats through cclib - forcefields and ML potentials - building and analysis commands What are some tools you'd like to see? #compchem
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Avogadro Project @avogadro.cc · 22/05/2026
We're still working... @geoffhutchison.net reports on new speedups coming in v2.1 scheduled for June 02 (6/02 in the states 😉) - 20-25x faster orbital and density calculations - 6-8x faster geometry optimizations using an adaptive FIRE+L-BFGS method discuss.avogadro.cc/t/may-2026-d... #compchem
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Avogadro Project @avogadro.cc · 07/04/2026
One week of Avogadro 2.0 highlights - and we're just getting started… Download: avogadro.cc/install/ Join the community: discuss.avogadro.cc Thanks to everyone who helped make this release happen. Open science is a team effort! Got ideas on where to go next? 🧪 ⚗️ #opensource #openscience #compchem
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Avogadro Project @avogadro.cc · 06/04/2026
Avogadro 2.0 isn't just a viewer and editor — it's an extensible platform for chemistry A plugin system lets you add ML & electrostatic models, new builders and tools. Already over 20 available… Build the tools you need: avogadro.cc/develop/plug... #avogadro #openscience #compchem #opensource
Screenshot of "Manage Plugins" window in Avogadro2, including over 20 plugins. A table shows several plugins including generators, RDKit, cclib, build-ase, xtb, aimnet2, genice2, TurtleMol, multicharge, antechamber, chiraltube, etc. with a README on the right hand side and buttons to search, install from a local directory, remove selected, and install / update selectedScreenshot of an example plugin for Chiraltube, indicating n, m values, number of repeats, and material, with MoS2 selected and the generated nanotube in the background with yellow spheres for sulfur atoms and turquoise spheres for Mo atomsScreenshot of ORCA input generator, showing Basic, SCF, Basis, and Electronic Property tabs, and input file text.
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Avogadro Project @avogadro.cc · 05/04/2026
Sometimes you just want to see a molecule move. Run a quick MD simulation without leaving Avogadro — no scripts, no setup. The new auto-optimize tool includes a dynamics mode. Watch it move in real time. Great for teaching. Great for intuition. Just fun to watch. #openscience #compchem #opensource
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Avogadro Project @avogadro.cc · 04/04/2026
Visualize molecular orbitals and electron density easily with Avogadro 2.0. Volumetric rendering of orbitals, plus van der Waals, solvent-accessible and solvent-excluded surfaces for biomolecular work. See the chemistry, not just the atoms. #compchem #openscience #opensource
Volumetric rendering of the highest occupied molecular orbital (HOMO) of pentacene. Yellow and blue indicate opposite phases of the wavefunction, with color intensity indicating the magnitude of the wavefunctionVan der Waals molecular surface of coronene, with overlaid electrostatic potential map: red = more negative charge, blue = more positive chargeRendering of the highest occupied molecular orbital (HOMO) of pyrazineRendering of a graphene supercell with solvent-accessible surface (green) indicating a defect site with a hydrogen molecule and overlay of electrostatic potential (blue = more positive, red = more negative)
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Avogadro Project @avogadro.cc · 03/04/2026
Inorganic and organometallic chemists — Avogadro 2.0 is for you... A new template tool lets you build octahedral, tetrahedral, and other complexes in seconds. Click to add functional groups. Avogadro also detects symmetry and displays symmetry elements #compchem #openscience #opensource
Rendering of Ziegler–Natta zirconium catalyst with blue-green translucent sphere representing the Zr atom, and ball-and-stick rendering of cyclopentadienyl (Cp) rings and methyl groupScreenshot of Avogadro 2 template tool, indicating a tab for Element: Formal Charge: and the options for Coordination selected, with options 1: Linear, 2: Linear, 3: Trigonal Planar, 4: Tetrahedral, 4: Square Planar, 5: Trigonal Bipyramidal, 5: Square Pyramidal, 6: Octahedral, 6: Trigonal Prism, 7: Pentagonal Bipyramidal, 8: Square AntiprismBall and stick rendering of chlorophyll c2 molecule with larger green sphere representing the Mg(II) ionScreenshot of symmetric (D5d) ferrocene with rotation axes illustrated as red cylinders. Orange sphere is an iron atom, and grey-white cylinders indicate the cyclopentadienyl ligands. Dialog text indicates D5d symmetry, tabs for "Molecule", "Operations", "Subgroups" with operations active, indicating a table of symmetry elements, classes, and element. At the bottom of the dialog is Tolerance: Normal and a button "Detect Symmetry"
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Avogadro Project @avogadro.cc · 02/04/2026
Avogadro 2.0's rendering was rebuilt for modern GPUs. Smooth even with tens of thousands of atoms. Real-time shadows and ambient occlusion give depth and clarity — and a new layer system lets you hide solvent, toggle styles, and focus on what matters. #opensource #openscience #compchem
Visualization of the COVID spike protein 6vxx with real-time shadows in Avogadro2 to give depth effects. All hydrogen atoms are hidden. Grey spheres are carbon atoms, red spheres are oxygen, blue spheres are nitrogen, and yellow spheres are sulfur atoms.Screenshot from Avogadro showing a C₆₀ buckminsterfullerene cage with a translucent purple sodium atom insideScreen rendering of a zeolite supercell showing shadows and depth blurring. Brown spheres are silicon atoms and red spheres are oxygen atomsRendering of a protein surrounded by a solvation sphere of water in wireframe view (using red-white lines to indicate the water molecules)
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Avogadro Project @avogadro.cc · 01/04/2026
No fooling, Avogadro 2.0.0 is finally here! Rebuilt from the ground up: fast modern rendering, improved stability, designed for the next generation of molecular, biomolecule, and materials research & education. 🧪 ⚗️ avogadro.cc/install/ discuss.avogadro.cc #opensource #openscience #compchem
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Avogadro Project @avogadro.cc · 30/03/2026
Something big is coming on 1 April – and no, it's not a joke. 🧪 ⚗️ #opensource #openscience #compchem
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Avogadro Project @avogadro.cc · 30/03/2026
Something big is coming on 1 April – and no, it's not a joke. 🧪 ⚗️ #opensource #openscience #compchem
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Avogadro Project @avogadro.cc · 14/03/2026
Avogadro 2.0 drops April 1st — and no, that's not a joke! 🧪⚗️ Now's the perfect time to help improve translations before release. Every language matters for chemistry worldwide. #opensource #openscience hosted.weblate.org/engage/avoga...
hosted.weblate.org
Making sure you're not a bot!
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Avogadro Project @avogadro.cc · 10/03/2026
Coming soon in Avogadro 2.0… 👀 Loadable energy plugins, including ML (ANI, AIMNET, MACE …) and XTB (GFN-FF, GFN1, GFN2) Easy to add .. what models would you want to see?
Screenshot showing a dialog "Geometry Optimization Parameters" with a section "Optimization Method" and "Force field" with a popup menu with a long list: AIMNet2, AIMNet-NSE, ANI-1x, ANI-2x, GAFF, GFN-FF, GFN1, GFN2, LJ, MMFF94, UFF and in the background are "Convergence Criteria" Energy convergence and Gradient convergence and Step limit: 5000 steps, with buttons Cancel and OK
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Avogadro Project @avogadro.cc · 09/03/2026
Coming soon... electrostatic model plugins 👀 #openscience #compchem
Screenshot of a molecule with a dialog box labeled "Partial Charges" indicating a popup menu with items: ABCG2, AM1-BCC, EEM, EEM 20215, EEQ, EEQ-BC, EQEq, Gasteiger, MMFF94 in front of text label "Colormap" and a button labeled "OK"
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Geoff Hutchison @geoffhutchison.net · 22/02/2026
Has @avogadro.cc helped your research? Teaching? As we prepare Avogadro 2.0 for release this spring, I'm hoping to feature some stories (and citations). #compchem #opensource #openscience ⚗️ Let me know: discuss.avogadro.cc/t/avogadro-s...
discuss.avogadro.cc
Avogadro Stories (for 2.0 Release)
As we finish up the 2.0 (final!) release, I’d like to feature some stories (and citations) about how Avogadro has shaped research and teaching. So if Avogadro has helped your research, please let me ...
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Avogadro Project @avogadro.cc · 06/02/2026
It's 06-02, so a new release - v 1.103 Highlights include new volumetric rendering, faster orbital calculation, return of the peptide builder, new keyboard shortcuts to add functional groups and ligands, better support for open-shell orbitals, and much more... discuss.avogadro.cc/t/avogadro-1...
Volumetric rendering of LUMO (lowest unoccupied molecular orbital) of DyO2 molecule using Avogadro 1.103 with red and blue "clouds" representing the orbital densityScreenshot of Avogadro 1.103 with the peptide builder window open and a short oligopeptide helix in the background. The peptide builder has buttons representing different amino acids, secondary structure (alpha helix selected), phi and psi angles, and a sequence reading Ala-Ala-Ala-Ala-Ala-Ala-Ala-AlaScreenshot of Avogadro 1.103 with a NO2 molecular orbital representing the beta-HOMO, as well as the molecular orbital window with a list of alpha and beta orbitals, orbital energy eigenvalues, and up and down arrows representing electron occupationScreenshot of ball-and-stick representation of fmoc-protected glycine amino acid, with the fmoc protecting group highlighted in light blue after insertion with the template tool
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Geoff Hutchison @geoffhutchison.net · 30/01/2026
Obviously a lot is going on (gestures widely) Amid chaos, I cope by doing *something* -- anything. Lately, it's been coding for @avogadro.cc because it feels like some small change I can do myself For *years* I've wanted to show electron density volumes .. little clouds ☁️☁️ #compchem
Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing conventional orbital isosurfaces in red and blue bubbles.Rendering of highest occupied molecular orbital (HOMO) of a conjugated molecule showing volumetric electron density in shades of red and blue clouds
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Avogadro Project @avogadro.cc · 20/01/2026
We are aiming for a release of Avogadro 2.0 on 06-Feb (06/02 😉) If you are running into bugs or problems, please report them soon! #compchem discuss.avogadro.cc
discuss.avogadro.cc
Avogadro Discussion
Discussion about the Avogadro molecular editor
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Avogadro Project @avogadro.cc · 18/11/2025
We just passed 3M downloads worldwide! 🎉 🎉 Thanks to all our users - it's been a great start and we look forward to more great things to come! #chemsky #compchemsky
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Avogadro Project @avogadro.cc · 13/11/2025
👀
Dialog with text "Autosave files were found from a previous session. Would you like to recover them" and buttons "No" and "Yes"
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Avogadro Project @avogadro.cc · 08/11/2025
We just uploaded a video showing off the new template tool, building up triphenyl phosphine oxide. You can easily add atoms with specific geometries, and click to add functional groups. We include over 150 with 2D previews. Suggestions always welcome: discuss.avogadro.cc youtu.be/RC4NZp6nnD8
youtu.be
Building Molecules with Templates
YouTube video by Avogadro Project
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Avogadro Project @avogadro.cc · 31/10/2025
We've been starting up some tutorial videos on Avogadro2 🎬🍿 www.youtube.com/@AvogadroPro... What topics would you like us to cover? Let us know over at discuss.avogadro.cc #compchem #chemsky
youtube.com
Avogadro Project
Avogadro is a free open source molecular visualization and editor, designed for students and advanced researchers alike. Used in computational chemistry, molecular modeling, chemistry education, bioin...
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Avogadro Project @avogadro.cc · 23/10/2025
It's 10-23 day! So we decided to make a new release: - AutoOptimize Tool 🎉 - New charts and spectra - Easier geometry constraints, including for ORCA input - Plenty of bug fixes and tweaks discuss.avogadro.cc/t/avogadro-1...
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Avogadro Project @avogadro.cc · 23/10/2025
It's 10-23 day! So we decided to make a new release: - AutoOptimize Tool 🎉 - New charts and spectra - Easier geometry constraints, including for ORCA input - Plenty of bug fixes and tweaks discuss.avogadro.cc/t/avogadro-1...
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Avogadro Project @avogadro.cc · 14/10/2025
Do you use Windows? We're now on the Windows app store: We will now offer signed MSIX packages with releases, in addition to the traditional installer. apps.microsoft.com/detail/9n21v... Let us know how it works at discuss.avogadro.cc
apps.microsoft.com
Avogadro2 - Free download and install on Windows | Microsoft Store
Avogadro is a molecular editor and visualization tool, designed for students and researchers alike. Used in computational chemistry, molecular modeling, chemistry education, bioinformatics, materials ...
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Geoff Hutchison @geoffhutchison.net · 06/10/2025
Tested out some water clusters during lunch. - MMFF94 has point charges and hydrogen bonds - UFF does not (so water molecules push apart) At some point I'll add some simple dynamics… #compchem #compchemsky
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Avogadro Project @avogadro.cc · 06/10/2025
If you've been wondering about the status of the AutoOptimize interactive optimization in Avogadro2 - coming later this month 👀
Screenshot of Avogadro2 using the interactive AutoOptimize tool to minimize a molecule (n-pentane) using the UFF force field. Text reads UFF ΔE = -229.80 kcal/mol
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Avogadro Project @avogadro.cc · 27/09/2025
👀 Coming soon...
Dialog titled "Vibrational Spectra" showing the computed infrared spectra of caffeine with two plots, one in black labeled "smoothed" and one in red labeled "raw"
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Avogadro Project @avogadro.cc · 15/09/2025
We've got a new release 1.101, which should particularly fix some bugs with Windows and Mac, and of course a variety of new features. Highlights include support for constraints for geometry optimizations, tweaking bond lengths when changing elements, and more... discuss.avogadro.cc/t/avogadro-1...
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Avogadro Project @avogadro.cc · 02/06/2025
Thanks to a suggestion from a user, we've been working on some tweaks to the draw tool... Now you can click on a hydrogen atom to change the element and the bond will grow longer or shrink as needed Coming soon to the next release (or in a nightly build)
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Avogadro Project @avogadro.cc · 25/03/2025
To be clear, volumetric rendering of molecular orbitals, electron density, etc. will soon be available: discuss.avogadro.cc/t/volumetric... Colors are configurable...
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Avogadro Project @avogadro.cc · 23/03/2025
What's this? 🤔 Working on something new... #opensource #compchem
Volumetric "cloud" rendering of highest occupied molecular orbital (HOMO) of benzene in Avogadro 2Volumetric "cloud" rendering of highest occupied molecular orbital (HOMO) of caffeine in Avogadro 2
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Avogadro Project @avogadro.cc · 22/01/2025
We're starting off 2025 with a new release - 1.100 Highlights include new blur and fog rendering, faster orbital surfaces, return of the MO table, translucent balls-and-sticks, conformer properties, an improved molecular properties window, and more... discuss.avogadro.cc/t/avogadro-1...
Molecular rendering of a tetrapeptide with translucent van der Waals spheres and balls-and-sticks backboneRendering of C60 fullerene with highest-occupied molecular orbital (HOMO) in translucent blue and red surfaces with a window listing all molecular orbitals, energies and rendering statusMolecular properties window, listing molecule name (C60-Ih)[5,6]fullerene or C60 fullerene, molecular mass, chemical formula, number of atoms, number of bonds, net charge, net spin multiplicity, dipole moment (0.0), HOMO and LUMO orbital energies in eV
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Avogadro Project @avogadro.cc · 27/12/2024
We're finishing up a new release, but trying to track down some bugs 🪲 #compchem Some Windows users report Avogadro 1.99 won't even launch. If this is you and you're willing to test a new build, please let us know at discuss.avogadro.cc
discuss.avogadro.cc
Avogadro Discussion
Discussion about the Avogadro molecular editor
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Geoff Hutchison @geoffhutchison.net · 30/12/2024
I wrote up a 2024 Year in Review for @avogadro.cc 🧪⚗️ #opensource #chemsky In short, the community is amazing. Significant translations into 17 languages including 🇭🇷🇫🇷🇭🇺🇰🇷🇷🇴🇪🇸Tamil, 🇺🇦🇨🇳🇬🇪🇩🇪🇯🇵🇵🇹🇧🇷🇷🇸🇹🇷 .. and of course dozens of features and bug fixes discuss.avogadro.cc/t/2024-year-...
discuss.avogadro.cc
2024 Year-In-Review
While it’s not strictly the end of 2024, I wanted to draft this early. Obviously a highlight is the release of 1.99 in time for Ubuntu LTS (24.04) … a summer of great coding / rendering, leading to t...
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Avogadro Project @avogadro.cc · 27/12/2024
We're finishing up a new release, but trying to track down some bugs 🪲 #compchem Some Windows users report Avogadro 1.99 won't even launch. If this is you and you're willing to test a new build, please let us know at discuss.avogadro.cc
discuss.avogadro.cc
Avogadro Discussion
Discussion about the Avogadro molecular editor
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Avogadro Project @avogadro.cc · 02/12/2024
We've got a "Cyber Monday" special discount too! Download a nightly build today 🧪 #chemsky
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Avogadro Project @avogadro.cc · 30/11/2024
In honor of Black Friday in the US, we've got a special discount! Use "Open Source" and you can get Avogadro 1.99 for free! Wait, you *never* need a discount code? It's #opensource and #openscience Visit two.avogadro.cc and discuss.avogadro.cc to see what we've been doing for Avogadro v2.
Screenshot from Avogadro showing a C60 buckminsterfullerene cage with a translucent sodium atom insideScreenshot of a zirconacene catalyst with zirconium atom marked as "Zr" surrounded by a translucent van der Waals sphere illustrating the size of the metal atom and its interaction with the ligands
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Avogadro Project @avogadro.cc · 11/02/2024
We're back with a new release! 🎉 Highlights include improved force field optimizations, faster surfaces & orbitals, vibration spectra plots, and new tool icons, plus dozens of bug fixes, features, and new script plugins discuss.avogadro.cc/t/avogadro-1...
Molecular depiction of caffeine including solvent accessible surfaceCalculated vibrational spectra of caffeine
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Geoff Hutchison @geoffhutchison.net · 27/11/2023
As someone who went to grad school as an inorganic chemist, it gives me some pleasure to finally have a free tool to click-click-click assemble iron bipyridine complexes or Ziegler-Natta catalyst models in @avogadro.cc in about the same time it takes to build an organic compound. #chemsky 🧪
Image of trisbipyridine iron(II) complexImage of zirconium Ziegler-Natta catalyst with Zr atom bonded to two eta5-cyclopentadyenyl ligands, an eta-2 ethylene ligand, and a methyl group
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Avogadro Project @avogadro.cc · 03/11/2023
We're happy to announce v1.98, the latest beta of Avogadro2, including piles of new features and bug fixes, including support for 3Dconnexion devices on Windows and Mac #compchem Lots more - see: discuss.avogadro.cc/t/avogadro-1...
Image of gold nanoparticle showing real-time shadows on atom spheresImage of molecule showing dashed lines between close contacts - non-bonded interactionsImage of DNA base pair showing dashed blue lines representing hydrogen bonds
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