orlandoacevedo / GAMLLinks
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
☆15Updated 4 years ago
Alternatives and similar repositories for GAML
Users that are interested in GAML are comparing it to the libraries listed below
Sorting:
- ☆11Updated 3 years ago
- Mindless molecule generator in a Python package.☆39Updated last week
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated 2 weeks ago
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Computational Chemistry☆24Updated 4 months ago
- ☆34Updated 2 months ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated last year
- ☆21Updated 2 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".☆28Updated 6 years ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆16Updated 4 years ago
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆26Updated 2 years ago
- fast functionalisation of molecules☆37Updated 4 years ago
- A framework for using topological data analysis to extract structure/symmetry from scientific systems.☆25Updated 3 years ago
- Amons-based quantum machine learning for quantum chemistry☆25Updated 3 weeks ago
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆35Updated 7 years ago
- Encoding chemistry to interpret crystallographic data☆27Updated 2 weeks ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- ☆25Updated 3 years ago
- ☆28Updated 3 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- ☆61Updated 4 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆40Updated 3 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- Generate 3D transition state geometries with GNNs☆15Updated 5 years ago
- Helpers for working with pymatgen structure graphs.☆12Updated 9 months ago