masayoshi-ogura / HDNNPView external linksLinks
high dimensional neural network potential
☆23Dec 8, 2022Updated 3 years ago
Alternatives and similar repositories for HDNNP
Users that are interested in HDNNP are comparing it to the libraries listed below
Sorting:
- Crsytal simulation tools☆10Feb 10, 2026Updated last week
- Neural network class for molecular dynamics to predict potential energy, forces and non-adiabatic couplings.☆11Nov 10, 2022Updated 3 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆41Dec 27, 2025Updated last month
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Feb 8, 2026Updated last week
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆35Updated this week
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 3 months ago
- An interface program between Gaussian and CFour.☆13Sep 18, 2023Updated 2 years ago
- Python codes to calculate phonon spectral energy density from LAMMPS velocity data.☆29Jan 21, 2021Updated 5 years ago
- Atomic interaction potentials based on artificial neural networks☆126Dec 18, 2025Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆16Jan 27, 2025Updated last year
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated 10 months ago
- AMLP integrates dataset creation, input/output handling, and analysis for machine learning interatomic potentials. It supports Gaussian, …☆29Feb 4, 2026Updated last week
- Set of codes to extract force constants from force-displacements data, calculate phonon dispersion (FOCEX) and thermal transport properti…☆19Dec 1, 2025Updated 2 months ago
- Tools for Phono(3)py power users.☆35Oct 23, 2023Updated 2 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 3 months ago
- Fitting potential energy surface using monomial symmetrization approach☆15Aug 13, 2025Updated 6 months ago
- A user package of LAMMPS software enabling simulations using linearized machine learning potentials☆10Feb 4, 2026Updated last week
- Python tools for quantum chemical calculations☆21Jan 19, 2024Updated 2 years ago
- An extension module to ShengBTE for computing four-phonon scattering rates and thermal conductivity☆75Nov 17, 2025Updated 3 months ago
- A collection of structures, force constants and phonon data obtained from first-principles calculations☆41Sep 13, 2020Updated 5 years ago
- ML potentials via transfer learning☆24Updated this week
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- ☆18Jan 27, 2020Updated 6 years ago
- ☆64Dec 9, 2024Updated last year
- dataset augmentation for atomistic machine learning☆23Nov 21, 2025Updated 2 months ago
- A general purpose library to study vibrational problems using diffusion monte carlo☆17Sep 26, 2024Updated last year
- Deep Potential Evolution Accelerator☆21Updated this week
- A high-performance framework for solving phonon and electron Boltzmann equations☆117Oct 18, 2025Updated 3 months ago
- Phonons from ML force fields☆23Jul 7, 2025Updated 7 months ago
- ☆21Nov 29, 2021Updated 4 years ago
- ☆21Jun 15, 2021Updated 4 years ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 5 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆186Feb 7, 2026Updated last week
- Software for generating machine-learning interatomic potentials for LAMMPS☆182Oct 17, 2025Updated 4 months ago
- Genetic Algorithm for Structure and Phase Prediction☆20Aug 25, 2016Updated 9 years ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆99Updated this week
- n2p2 - A Neural Network Potential Package☆241Mar 17, 2025Updated 11 months ago
- Allen-Feldman thermal conductivity compatible to GULP implementation☆21Apr 1, 2025Updated 10 months ago