Edinburgh-Chemistry-Teaching / ML-for-ChemistryLinks
☆13Updated 2 years ago
Alternatives and similar repositories for ML-for-Chemistry
Users that are interested in ML-for-Chemistry are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆55Updated 2 weeks ago
- Automated calculation of cavity in molecular cages☆23Updated last month
- ☆19Updated last month
- Repository for material from the 2020 MC/MD Summer Workshop☆14Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 3 years ago
- Materials for the 2021 PRACE Workshop @ SurfSARA☆30Updated 4 years ago
- Material for the 3rd i-CoMSE Workshop: Methods for Advanced Sampling☆42Updated 2 years ago
- sTDA-xTB Hamiltonian for ground state☆23Updated 3 years ago
- A lightweight script to make vector images of molecules☆14Updated 3 months ago
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- Gromacs Implementation of OPLS-AAM Force field☆15Updated 7 years ago
- Examples of applications of pymbar to various problems in simulation and experiment☆23Updated 11 years ago
- Rethinking Metadynamics: From Bias Potentials to Probability Distributions☆14Updated 2 years ago
- ☆28Updated 3 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- Gromacs topology template generator☆15Updated 4 years ago
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated last month
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 2 months ago
- Python package for efficient analysis of HILLS files generated by Plumed metadynamics simulations. Inspired by the Metadynminer package f…☆21Updated last week
- Absolute solvation free energy calculations with OpenFF and OpenMM☆26Updated last year
- A comprehensive tool for analyzing liquid solvation structure.☆54Updated 2 months ago
- Temperature generator for Replica Exchange MD simulations☆30Updated 3 years ago
- COBY (Coarse Grained System Builder) can be used to create coarse-grained systems in Martini 3☆43Updated 2 months ago
- User Guide for MDAnalysis☆29Updated this week
- A Python package to compute and analyze transport properties.☆16Updated 6 months ago
- ☆16Updated 3 years ago
- ☆11Updated 6 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week