shin1koda / dmf
A Python implementation of the direct MaxFlux method for transition state search
☆27Updated 7 months ago
Alternatives and similar repositories for dmf:
Users that are interested in dmf are comparing it to the libraries listed below
- MACE_Osaka24 models☆14Updated 3 months ago
- A repository to hold installation recipes and data files for the PET-MAD universal machine-learning interatomic potential☆36Updated this week
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆48Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- ⚛ download and manipulate atomistic datasets☆43Updated 3 months ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- MLP training for molecular systems☆46Updated last week
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Efficient And Fully Differentiable Extended Tight-Binding☆84Updated 2 weeks ago
- MACE-OFF23 models☆31Updated last month
- The future of Packmol☆30Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…