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OpenChemistry

8 indexed repositories · View on GitHub

avogadrolibs
Avogadro libraries provide 3D rendering, visualization, analysis and data processing useful in computational chemistry, molecular modelin...

C++ · 677 stars
tomviz
Cross platform, open source application for the processing, visualization, and analysis of 3D tomography data

C++ · 365 stars
avogadroapp
Avogadro is an advanced molecular editor designed for cross-platform use in computational chemistry, molecular modeling, bioinformatics, ...

C++ · 264 stars
openchemistry
Supermodule containing submodules and external project to build all components

CMake · 90 stars
stempy
Toolkit for 4D STEM processing on HPC using a Python interface and C++ engine. https://stempy.readthedocs.io/

C++ · 26 stars
avogenerators
Python input file generators for Avogadro 2

Python · 16 stars
fragments
Molecular fragments and inorganic ligands for rapidly building structures

Python · 11 stars
distiller

Python · 8 stars

Beginner friendly Everything

Open All

engineer Open

info-needed

Difficulty 5/5 Over a week Newbie friendliness 10/100

OpenChemistry/avogadrolibs#3020 · 1 comment · Opened Sep 18, 2026
Tomviz 3.0.0 crashes when opening Tilt Axis Alignment (Manual) on Windows Open

Difficulty 4/5 3-5 days Newbie friendliness 55/100

OpenChemistry/tomviz#2308 · 3 comments · Opened Sep 16, 2026
Molden reader truncates fractional Occup values — electron count (and HOMO/LUMO, occupied set, density) wrong for localized/natural-orbital files Open

Difficulty 4/5 3-5 days Newbie friendliness 58/100

OpenChemistry/avogadrolibs#3005 · 3 comments · Opened Sep 15, 2026
Needed Automation Commands Open

enhancement good first issue hacktoberfest help wanted

Difficulty 4/5 3-5 days Newbie friendliness 68/100

OpenChemistry/avogadrolibs#2982 · 3 comments · Opened Sep 8, 2026
Writing QCSchema compatible JSON Open

enhancement file-format

Difficulty 5/5 Over a week Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2915 · Opened Jul 28, 2026
Track haptic / dative bonds for inorganic & organometallic species Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 38/100

OpenChemistry/avogadrolibs#2913 · Opened Jul 28, 2026
Visualize NTOs in addition to canonical orbitals Open

Difficulty 5/5 Over a week Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2878 · Opened Jun 16, 2026
Tomviz 2.3.1: ERROR: In vtkVolumeTexture.cxx, line 955. Invalid texture dimensions Open

Difficulty 4/5 3-5 days Newbie friendliness 45/100

OpenChemistry/tomviz#2306 · 1 comment · Opened Jun 5, 2026
defining path for Python already installed. Open

Difficulty 4/5 3-5 days Newbie friendliness 55/100

OpenChemistry/avogadrolibs#2852 · 1 comment · Opened May 18, 2026
UI Mirroring Bug: RTL (Right-to-Left) layout and mixed Arabic/Indonesian language on Windows (Regional: Indonesia) Open

Difficulty 4/5 3-5 days Newbie friendliness 42/100

OpenChemistry/avogadrolibs#2843 · 1 comment · Opened May 11, 2026
no itktypes Open

Difficulty 3/5 1-2 days Newbie friendliness 48/100

OpenChemistry/tomviz#2305 · 1 comment · Opened May 8, 2026
Feature: a button to invert the configuration around a tetrahedral carbon Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

OpenChemistry/avogadrolibs#2838 · 4 comments · Opened May 1, 2026
Display energy value in real-time during geometry optimization Open

Difficulty 4/5 3-5 days Newbie friendliness 48/100

OpenChemistry/avogadrolibs#2836 · 3 comments · Opened Apr 30, 2026
Add native support for HyperSpy style HDF5 files Open

Difficulty 2/5 1-3 hours Newbie friendliness 64/100

OpenChemistry/tomviz#2304 · 1 comment · Opened Apr 30, 2026
WebAssembly Build Open

build

Difficulty 5/5 Over a week Newbie friendliness 25/100

OpenChemistry/avogadrolibs#2794 · 5 comments · Opened Apr 3, 2026
Support for future PDB extended names Open

file-format

Difficulty 5/5 Over a week Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2761 · 1 comment · Opened Mar 23, 2026
Move input generator preview to the right of the dialog instead of below Open

enhancement interface plugins

Difficulty 3/5 1-2 days Newbie friendliness 55/100

OpenChemistry/avogadrolibs#2739 · 6 comments · Opened Mar 20, 2026
File import for QM codes need to read orbital occupations Open

file-format

Difficulty 5/5 Over a week Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2722 · 1 comment · Opened Mar 17, 2026
Android app Open

Difficulty 5/5 Over a week Newbie friendliness 25/100

OpenChemistry/avogadroapp#767 · 6 comments · Opened Mar 8, 2026
Display issue Open

Difficulty 4/5 3-5 days Newbie friendliness 30/100

OpenChemistry/tomviz#2303 · 2 comments · Opened Mar 5, 2026
show two MOs in the same molecule Open

info-needed

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2666 · 2 comments · Opened Mar 4, 2026
NSIS installer: shortcuts only created for current user instead of all users Open

Difficulty 3/5 1-2 days Newbie friendliness 42/100

OpenChemistry/avogadroapp#744 · 2 comments · Opened Feb 23, 2026
Symmetry for vibrations and orbitals Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2630 · Opened Feb 18, 2026
get_scan_path bug Open

Difficulty 1/5 Under an hour Newbie friendliness 55/100

OpenChemistry/stempy#353 · Opened Feb 13, 2026
Handling partial occupancy (e.g CIF, PDB) Open

file-format

Difficulty 5/5 Over a week Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2595 · 2 comments · Opened Feb 4, 2026
Calculate area & volume of surfaces/meshes Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2593 · Opened Feb 4, 2026
Consider migrating JSON support to Glaze (C++23) Open

build dependencies

Difficulty 5/5 Over a week Newbie friendliness 20/100

OpenChemistry/avogadrolibs#2583 · Opened Jan 31, 2026
More flexible generation of crystal packing Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 25/100

OpenChemistry/avogadrolibs#2573 · Opened Jan 29, 2026
NMR spectra should include coupling constants / spin-splitting Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 25/100

OpenChemistry/avogadrolibs#2538 · Opened Jan 21, 2026
Reading Gaussian output initially sets to the first (input) frame Open

bug

Difficulty 3/5 1-2 days Newbie friendliness 45/100

OpenChemistry/avogadrolibs#2525 · Opened Jan 17, 2026
cibuildwheel 3 requires 3.11+ Open

Difficulty 2/5 1-3 hours Newbie friendliness 55/100

OpenChemistry/stempy#352 · Opened Jan 8, 2026
Check for super-close atoms from .cif file (disorder) Open

file-format

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2437 · 3 comments · Opened Nov 21, 2025
Mouse clicks and atoms in 3D view sometimes misaligned Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2405 · 14 comments · Opened Nov 12, 2025
linux 1.10 not working on tuxedos (ubuntu based) Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/tomviz#2301 · 2 comments · Opened Nov 12, 2025
Labels render in an incorrect position Open

Difficulty 4/5 3-5 days Newbie friendliness 30/100

OpenChemistry/avogadrolibs#2391 · 4 comments · Opened Nov 7, 2025
Incorrect delta values in auto-optimization tool and incorrect energy values for carbocation using MMFF94 Open

enhancement

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2380 · 6 comments · Opened Nov 4, 2025
Support for WFN / WFX files Open

enhancement file-format

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2300 · Opened Oct 20, 2025
Opening file on start should close empty molecule from MoleculeModel Open

enhancement

Difficulty 3/5 1-2 days Newbie friendliness 45/100

OpenChemistry/avogadroapp#634 · 5 comments · 1 reaction · Opened Oct 17, 2025
Support more spectra types Open

enhancement

Difficulty 5/5 Over a week Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2270 · 7 comments · Opened Oct 15, 2025
A structure can only be geometry optimised once Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 42/100

OpenChemistry/avogadrolibs#2235 · 14 comments · Opened Oct 3, 2025
Support Pyodide build Open

build

Difficulty 3/5 1-2 days Newbie friendliness 45/100

OpenChemistry/avogadrolibs#2224 · 1 comment · Opened Sep 29, 2025
If job fails to lookup image (or other failure, probably), we don't update job status Open

Difficulty 3/5 1-2 days Newbie friendliness 45/100

OpenChemistry/distiller#1320 · Opened Sep 25, 2025
Add support for .nxs files Open

Difficulty 2/5 1-3 hours Newbie friendliness 48/100

OpenChemistry/tomviz#2300 · 1 comment · Opened Aug 27, 2025
Error while reading files when opening them by drag-and-dropping when Avogadro is installed as a Flatpak Open

bug

Difficulty 4/5 3-5 days Newbie friendliness 38/100

OpenChemistry/avogadrolibs#2167 · 5 comments · Opened Aug 25, 2025
Can't set custom path to Python interpreter Open

python

Difficulty 3/5 1-2 days Newbie friendliness 45/100

OpenChemistry/avogadrolibs#2166 · 7 comments · Opened Aug 25, 2025
negative angle is not properly displayed in Unit Cell Editor (left-handed coordinate system) Open

Difficulty 3/5 1-2 days Newbie friendliness 42/100

OpenChemistry/avogadrolibs#2136 · 3 comments · Opened Aug 8, 2025
Support atom and bond properties in SD files with RDKit Open

enhancement file-format

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2113 · 6 comments · Opened Jul 24, 2025
segmentation fault by reopening 3D view Open

bug crash

Difficulty 3/5 1-2 days Newbie friendliness 35/100

OpenChemistry/avogadrolibs#2104 · 4 comments · Opened Jul 23, 2025
Customisation of force vectors Open

enhancement good first issue interface

Difficulty 4/5 3-5 days Newbie friendliness 55/100

OpenChemistry/avogadrolibs#2095 · 4 comments · Opened Jul 11, 2025
Add GitHub actions to generate / clean CJSON and SVG Open

Difficulty 4/5 3-5 days Newbie friendliness 35/100

OpenChemistry/fragments#40 · 1 comment · 2 reactions · Opened Jul 9, 2025

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