OpenChemistry / molecules
Common molecule fragments for visualization in Avogadro
☆15Updated 9 months ago
Related projects ⓘ
Alternatives and complementary repositories for molecules
- PyTorch Autodiff DFT-D4 Implementation.☆14Updated 3 weeks ago
- quantum chemistry common driver and databases☆15Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆15Updated 3 years ago
- Hückel model + JAX☆12Updated 2 years ago
- ☆9Updated 7 months ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- TAMkin is a post-processing toolkit for thermochemistry and kinetics analysis.☆22Updated last year
- fast functionalisation of molecules☆36Updated 3 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- GNN models and Datasets for Halogen BDEs☆8Updated last year
- ☆12Updated 6 years ago
- ☆12Updated 2 months ago
- ☆10Updated 2 months ago
- Computational Chemistry☆20Updated last month
- ☆18Updated last year
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Scripts and instructions for deploying ORCA quantum chemistry program on Linux.☆14Updated 2 months ago
- Repository for Chemical Perception Sampling Tools☆19Updated 3 months ago
- A mini-course offered to Undergrad chemistry students☆21Updated 2 years ago
- Implementation of various machine learning representations for molecules☆24Updated 2 years ago
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆22Updated this week
- Public code base for the Accelerated Molecular Discovery (AMD) platform☆10Updated last year
- The core of the SEAMM environment and graphical interface.☆12Updated 3 weeks ago
- MaPhi is a program written in python for Linux, which compute descriptors for a set of molecules for chemoinformatics studies.☆14Updated last year
- Templates for use in preparing articles for the Living Journal of Computational Molecular Sciences (LiveCoMS)☆9Updated 2 years ago
- SAPT energy calculator built using MDAnalysis and Psi4☆12Updated 4 months ago
- ⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages☆17Updated 5 years ago
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆12Updated 7 months ago
- Computational chemistry benchmark data sets for non-covalent interactions☆26Updated 10 months ago