masayoshi-ogura / HDNNPLinks
high dimensional neural network potential
☆22Updated 3 years ago
Alternatives and similar repositories for HDNNP
Users that are interested in HDNNP are comparing it to the libraries listed below
Sorting:
- Repository for spectral neighbor analysis potential (SNAP) model development.☆37Updated 5 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆43Updated 3 months ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 8 months ago
- Code repository for a tutorial based on the "Direct prediction of phonon density of states with Euclidean neural networks"☆30Updated 2 years ago
- Genetic algorithm for structure and phase prediction interfaced to GULP, LAMMPS and VASP.☆57Updated 2 years ago
- MAISE Module for Ab Initio Structure Evolution (MAISE)☆35Updated 2 months ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Updated 3 years ago
- Massively parallel vibrational mode calculator.☆23Updated last year
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆67Updated last year
- Examples of using the Atomic Simulation Environment☆37Updated 9 years ago
- A tool for finding optimized SQS structures tool written in C++☆60Updated last week
- A Python library and command line interface for automated free energy calculations☆86Updated last week
- py-sc-fermi is a materials modelling code for calculating self-consistent Fermi energies and defect concentrations under thermodynamic eq…☆29Updated 5 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Updated 2 years ago
- Python library written in C++ for calculation of local atomic structural environment☆69Updated last year
- python workflow for GW-BSE calculation☆31Updated 2 years ago
- Utility for applying the distortion symmetry method.☆28Updated last year
- Molecular Simulation with Machine Learning - On-line workshop, July 13-14, 2020☆22Updated 5 years ago
- Pynta - an automated workflow for reaction path exploration on metallic surfaces☆40Updated last month
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- Phonons from ML force fields☆23Updated 5 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆94Updated last week
- LAMMPS interface for phonon calculations using phonopy☆91Updated last month
- Tools for Phono(3)py power users.☆34Updated 2 years ago
- Generating Deep Potential with Python☆70Updated this week
- Defect analysis modules for pymatgen☆59Updated this week
- Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023☆21Updated 2 years ago
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Updated 2 years ago
- Symmetry-Adapted Learning of Three-dimensional Electron Densities (and their electrostatic response)☆40Updated last month
- ☆22Updated 2 years ago