masayoshi-ogura / HDNNPLinks
high dimensional neural network potential
☆23Updated 2 years ago
Alternatives and similar repositories for HDNNP
Users that are interested in HDNNP are comparing it to the libraries listed below
Sorting:
- Tools for Phono(3)py power users.☆33Updated last year
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆29Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 months ago
- quick analysis of vasp calculation☆36Updated last year
- python workflow for GW-BSE calculation☆28Updated 2 years ago
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated 2 months ago
- A simple BASH script for extraction of infared intensities from DFPT calculation output by VASP code.☆26Updated last year
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆29Updated 7 months ago
- Massively parallel vibrational mode calculator.☆23Updated 10 months ago
- TDEP Tutorials☆30Updated 3 weeks ago
- Repository for spectral neighbor analysis potential (SNAP) model development.☆36Updated 4 years ago
- Dealing with slabs for first principles calculations of surfaces☆63Updated last year
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆28Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆32Updated 3 months ago
- ☆36Updated 5 years ago
- Use 3D visualization software Mayavi to visualize VASP POSCAR file.☆32Updated last year
- Band structure unfolding made easy!☆53Updated this week
- ☆17Updated 4 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆42Updated 5 months ago
- JADE-NAMD: An package for the on-the-fly nonadiabatic molecular dynamics simulation☆18Updated 4 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆26Updated 6 years ago
- Basic programs for generating Slater-Koster files for the DFTB-method☆26Updated 4 months ago
- Python Package to Calculate IR Intensities from the Dipole Approximation with Phonopy and VASP☆29Updated 3 years ago
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆43Updated last year
- Active learning workflow developed as a part of the upcoming article "Machine Learning Inter-Atomic Potentials Generation Driven by Activ…☆27Updated 3 years ago
- ☆19Updated 6 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- A command line tool written in Python/C++ for finding optimized SQS structures☆47Updated last week