danjodc / OpenMechanochemLinks
This module includes functions that can be used to simulate mechanochemical phenomena.
☆10Updated 3 years ago
Alternatives and similar repositories for OpenMechanochem
Users that are interested in OpenMechanochem are comparing it to the libraries listed below
Sorting:
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- fast functionalisation of molecules☆36Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- A Python package for data-mining the QM9 dataset☆17Updated 3 months ago
- ☆13Updated 6 years ago
- Amons-based quantum machine learning for quantum chemistry☆24Updated 3 years ago
- A mini-course offered to Undergrad chemistry students☆21Updated 3 years ago
- Computational Chemistry☆22Updated 8 months ago
- ☆20Updated 4 years ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆22Updated 6 months ago
- Molecular Visualization powered by Plotly☆17Updated 2 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- easyPARM is a computational tool developed to simplify the derivation of force field parameters for metal-containing molecular systems an…☆18Updated last week
- Automated Transition States Builder☆11Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆19Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- Python library for optimizing molecular structures and determining chemical reaction pathways.☆17Updated last year
- ☆8Updated 5 years ago
- Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.☆15Updated 4 years ago
- FragIt main repository☆26Updated 2 months ago
- ☆19Updated 2 years ago
- A Python implementation of the direct MaxFlux method for transition state search☆31Updated 10 months ago
- Repository for MD methods and analysis from submitted or published work☆18Updated 2 years ago
- Implementation of various machine learning representations for molecules☆24Updated 3 years ago
- AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions…☆16Updated 4 years ago
- ☆11Updated last year
- TUPÃ: Electric field analyses for molecular simulations☆21Updated last month