masayoshi-ogura / HDNNP
high dimensional neural network potential
☆22Updated 2 years ago
Alternatives and similar repositories for HDNNP:
Users that are interested in HDNNP are comparing it to the libraries listed below
- A lightweight python package for reading and writing VASP ML_AB files☆35Updated 3 weeks ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆19Updated last month
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆19Updated last year
- Tools for Phono(3)py power users.☆32Updated last year
- python workflow for GW-BSE calculation☆26Updated last year
- Band structure unfolding made easy!☆46Updated last week
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 4 years ago
- Dealing with slabs for first principles calculations of surfaces☆62Updated last year
- quick analysis of vasp calculation☆35Updated 9 months ago
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆23Updated last week
- ☆66Updated last year
- Defect analysis modules for pymatgen☆47Updated last week
- Visualize vibrational modes from VASP calculations☆39Updated 2 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆28Updated last year
- Massively parallel vibrational mode calculator.☆23Updated 7 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆47Updated 3 years ago
- The Temperature Dependent Effective Potentials (TDEP) code☆73Updated this week
- A command line tool written in Python/C++ for finding optimized SQS structures☆45Updated this week
- Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.☆46Updated last month
- Basic programs for generating Slater-Koster files for the DFTB-method☆25Updated last month
- A self-adaptive spin-constraining scheme based on cDFT, operating as an extension to VASP☆27Updated 4 months ago
- Calculate Spectrum Based on Fast Fourier Transform (FFT) of the Velocity Autocorrelation Function (VACF).☆25Updated last year
- A python class for parsing VASP XDATCAR from molecular dynamics☆24Updated 6 months ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆41Updated 2 months ago
- Python scripts to postprocess Quantum Espresso calclations.☆18Updated 5 years ago
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆26Updated 2 months ago
- Scripts for analyzing VASP output and preparing VASP input, especially for NEB calculations.☆19Updated 6 years ago
- ☆20Updated last year
- Python library for point-defect calculations in non-metallic solids based on first-principle calculations with the VASP code.☆56Updated 3 weeks ago
- ☆25Updated 2 months ago