arcann-chem / arcann_trainingLinks
An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials
☆20Updated last month
Alternatives and similar repositories for arcann_training
Users that are interested in arcann_training are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆49Updated this week
- MACE-OFF23 models☆42Updated 6 months ago
- Object-oriented refactoring of the YARP package☆17Updated last week
- ☆47Updated 3 years ago
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆20Updated 2 years ago
- ☆18Updated 9 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆54Updated 3 months ago
- ☆59Updated 2 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- AI-enhanced computational chemistry☆100Updated last month
- train and use graph-based ML models of potential energy surfaces☆99Updated last week
- Repository of the data for PLUMED Masterclass 22.3☆14Updated last year
- QM-based enzyme model generation and validation.☆14Updated 10 months ago
- tmQM dataset files