zhangylch / EANN
☆18Updated 2 years ago
Related projects ⓘ
Alternatives and complementary repositories for EANN
- add the influence of external field to REANN model☆23Updated 2 months ago
- A flexible workflow for on-the-fly learning of interatomic potential models.☆22Updated 6 months ago
- ☆24Updated 2 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆21Updated last month
- ☆55Updated 6 months ago
- This is the source code for paper "Neural Network Potentials for Accelerated Metadynamics of Oxygen Reduction Kinetics at Au-Water Interf…☆19Updated 5 months ago
- A GUI program for plotting Minimal energy path on potential energy surface.☆34Updated 3 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- PySOC: python+fortran, spin-orbit coupling, LR-TD-DFT, TDA, TD-DFTB, Gaussian 09, DFTB+☆39Updated 5 months ago
- Tutorials on CP2K calculations☆43Updated 2 years ago
- ☆26Updated 9 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆20Updated last year
- Symmetry-Adapted Learning of Three-dimensional Electron Densities☆31Updated this week
- LASP python library including scripts and auto-NNtrain workflow☆16Updated last year
- ☆17Updated 3 years ago
- high dimensional neural network potential☆19Updated last year
- AP-Net: An atomic-pairwise neural network for smooth and transferable interaction potentials☆14Updated 4 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆9Updated 4 years ago
- Fitting potential energy surface using monomial symmetrization approach☆13Updated this week
- ☆62Updated last year
- Tool for finding atomic environments in crystal structures☆21Updated 4 months ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆16Updated last year
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated last year
- QM/MM Study Group☆13Updated 5 years ago
- Interactive tutorials for the PIMD Massive Open Online Course☆19Updated last year
- Tight Binding Machine Learning Toolkit☆35Updated last week
- Python Rapid Artificial Intelligence Ab Initio Molecular Dynamics☆17Updated this week
- ☆21Updated 7 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆30Updated 2 months ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆34Updated this week