szquchen / MSA-2.0
Fitting potential energy surface using monomial symmetrization approach
☆13Updated 3 months ago
Related projects: ⓘ
- A general purpose library to study vibrational problems using diffusion monte carlo☆14Updated 2 years ago
- MACE plugin for DeePMD-kit☆15Updated this week
- ☆22Updated 2 years ago
- add the influence of external field to REANN model☆22Updated 4 months ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆30Updated this week
- ☆16Updated 2 years ago
- ☆39Updated 3 weeks ago
- A Python software package for saddle point optimization and minimization of atomic systems.☆64Updated last month
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆16Updated 3 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆19Updated last month
- The main repository of Open Quantum Platform (OpenQP)☆12Updated this week
- Amateurish molecular electronic structure program.(for linux)☆21Updated 7 years ago
- Advanced ASE Transition State Tools for ABACUS☆14Updated this week
- Collection of tutorials to use the MACE machine learning force field.☆34Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆16Updated 10 months ago
- MBX is an energy and force calculator for data-driven many-body simulations.☆28Updated this week
- Inputs and hand-outs for a PIMD tutorial based on i-PI☆12Updated 6 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last month
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆57Updated 6 months ago
- MACE-MP models☆36Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆48Updated 2 years ago
- high dimensional neural network potential☆19Updated last year
- Many-body dispersion library☆51Updated last week
- A GUI program for plotting Minimal energy path on potential energy surface.☆29Updated 3 years ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆18Updated 3 months ago
- The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of mole…☆64Updated last month
- Efficient And Fully Differentiable Extended Tight-Binding☆60Updated this week
- A... M... L...☆45Updated 2 years ago
- TheoDORE - A package for Theoretical Density, Orbital Relaxation and Exciton analysis☆28Updated 2 months ago
- Tight Binding Machine Learning Toolkit☆35Updated last month