salinisenthil / ConnGOLinks
Workflow for CONNectivity preserving Geometry Optimization
☆11Updated 4 years ago
Alternatives and similar repositories for ConnGO
Users that are interested in ConnGO are comparing it to the libraries listed below
Sorting:
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated 2 years ago
- ☆12Updated 2 months ago
- Python tools for quantum chemical calculations☆20Updated last year
- PyTorch Autodiff DFT-D4 Implementation.☆22Updated last week
- TSCoDe is a systematical conformational embedder for small molecules. It helps computational chemists build transition states and binding…☆13Updated 11 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- GNN models and Datasets for Halogen BDEs☆11Updated 2 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- Python-based library for working with computational chemistry files☆21Updated last month
- Atoms-in-molecules density partitioning schemes based on stockholder recipe☆22Updated this week
- Website documentation for the VeloxChem program.☆15Updated last month
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated last year
- kinetic isotope effect prediction with Gaussian☆16Updated 2 years ago
- quantum chemistry common driver and databases☆16Updated 3 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Updated 10 months ago
- ☆27Updated last year
- fast functionalisation of molecules☆37Updated 4 years ago
- A program to automatically generate volcano plots for catalysis.☆15Updated last year
- OpenMM plugin that implements (an)isotropic polarizable point dipoles and multipoles up to octopoles.☆11Updated 10 months ago
- Hückel model + JAX☆13Updated 3 years ago
- ☆12Updated 5 years ago
- ☆18Updated last year
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- Learning free energy landscapes using artificial neural networks☆14Updated 8 years ago
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 2 months ago
- ☆21Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Amons-based quantum machine learning for quantum chemistry☆25Updated last month
- ☆14Updated 2 months ago