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
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated last week
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆29Updated 2 years ago
- Basis set optimization library for quantum chemistry☆34Updated last year
- A Package for Parametrization of Molecular Mechanics Force Fields☆31Updated 2 years ago
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated last month
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 10 months ago
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- Let's benchmark quantum chemistry packages!☆19Updated 4 years ago
- A Python script for rendering cube files generated by Psi4☆17Updated 2 weeks ago
- Efficient And Fully Differentiable Extended Tight-Binding☆86Updated this week
- MLP training for molecular systems☆46Updated last week
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- MACE-OFF23 models☆31Updated 2 months ago
- This is the repository corresponding to the TS-tools project.☆22Updated last week
- helPME: an efficient library for particle mesh Ewald☆28Updated 3 years ago
- ☆25Updated 5 months ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆77Updated this week
- MACE_Osaka24 models☆14Updated 3 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 8 months ago
- Particle-mesh based calculations of long-range interactions in PyTorch☆44Updated last week
- Stand-alone thermochemistry in python for ORCA and Gaussian.☆31Updated 5 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated last year
- Python code for Hückel and Pariser-Parr-Pople molecular orbital theory☆15Updated last year
- Fast continuum solvation based on domain decomposition☆23Updated 3 weeks ago
- Quick Reaction Coordinate using Python☆38Updated 9 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆40Updated 2 weeks ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics☆56Updated this week
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆54Updated 2 weeks ago