orlandoacevedo / GAML
Genetic Algorithm Machine Learning (GAML) software package for automated force field parameterization.
☆15Updated 3 years ago
Alternatives and similar repositories for GAML:
Users that are interested in GAML are comparing it to the libraries listed below
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- ☆10Updated 5 years ago
- Various scripts for quantum chemistry (mainly ORCA)☆14Updated 2 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆16Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆31Updated this week
- This is the repository corresponding to the TS-tools project.☆22Updated 3 weeks ago
- A simple yet versatile toolkit to setup quantum mechanical/molecular mechanical (QM/MM) calculations from molecular dynamics trajectories…☆29Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- ☆27Updated 3 years ago
- Generate 3D transition state geometries with GNNs☆14Updated 4 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 2 years ago
- Supplementary Data for "A graph representation of molecular ensembles for polymer property prediction"☆19Updated 2 years ago
- ☆19Updated 2 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- ☆11Updated 3 years ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- An Integrated VMD Graphical User Interface for Molecular Packing☆20Updated 3 months ago
- ☆46Updated 8 months ago
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last month
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- AIMNet-NSE model☆42Updated last year
- GROMACS implementation of TraPPE-UA force field with HH-Alkane modifications☆13Updated 2 years ago
- Data and scripts for comprehensive benchmark of conformer relative energies☆23Updated 4 years ago
- Repository for MD methods and analysis from submitted or published work☆17Updated last year