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:
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last month
- Mindless molecule generator in a Python package.☆39Updated 2 months ago
- Computational Chemistry☆24Updated 2 months ago
- ☆11Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆35Updated last month
- ☆20Updated 2 years ago
- fast functionalisation of molecules☆37Updated 3 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆43Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆33Updated 2 years 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
- AIMNet-NSE model☆45Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated 2 weeks ago
- Amons-based quantum machine learning for quantum chemistry☆25Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- Package for reading, analysis and visualization of metadynamics HILLS☆37Updated last year
- https://arxiv.org/abs/2102.11439☆20Updated 4 years ago
- Python program for modelling and simulating polymers.☆39Updated last week
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- ☆26Updated last week
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A simple workflow for minimum energy conformer search based on force field optimization methods (UFF and MMFF94) available from RDKit.☆12Updated 5 years ago
- molecule design for fluorescence☆12Updated 3 years ago
- ☆33Updated this week
- Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output f…☆28Updated this week