csms-ethz / CombiFF
CombiFF: automatized force-field optimization by the CSMS group at ETH Zürich
☆16Updated 2 years ago
Alternatives and similar repositories for CombiFF:
Users that are interested in CombiFF are comparing it to the libraries listed below
- Repository for Chemical Perception Sampling Tools☆19Updated 5 months ago
- Given an RDKit molecule that does not sanitise, correct it until it does☆36Updated 9 months ago
- Hückel model + JAX☆12Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆17Updated 4 years ago
- Mindless molecule generator in a Python package.☆22Updated this week
- https://arxiv.org/abs/2102.11439☆20Updated 3 years ago
- Python program for modelling and simulating polymers.☆27Updated this week
- Ensembler is a python package that provides fast and easy access to 1D and 2D model system simulations. It can be used for method develop…☆51Updated 8 months ago
- Quick and dirty protonation☆16Updated 2 years ago
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆14Updated last year
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- Differentiably evaluate energies using SMIRNOFF force fields☆16Updated last month
- A Python tool for local chemical space exploration of any structure based on their 3D geometry☆13Updated 3 months ago
- PyTorch Autodiff DFT-D4 Implementation.☆17Updated this week
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆28Updated last year
- Computational chemistry benchmark data sets for non-covalent interactions☆26Updated 2 weeks ago
- A Python package for data-mining the QM9 dataset☆14Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆36Updated 5 months ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- A command line application to launch molecular dynamics simulations with OpenMM☆39Updated 2 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆13Updated 8 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆32Updated 2 years ago
- Alchemical tools for OpenMM☆9Updated 3 years ago
- Standalone charge assignment from Espaloma framework.☆38Updated 6 months ago
- Lamarckian Evolutionary Algorithm for de novo Drug Design☆26Updated last year
- Package for consistent reporting of relative free energy results☆37Updated 3 weeks ago
- Sire Molecular Simulations Framework☆48Updated this week
- Computational Chemistry☆22Updated 3 months ago