mzjb / DeepH-packLinks
Deep neural networks for density functional theory Hamiltonian.
☆286Updated 10 months ago
Alternatives and similar repositories for DeepH-pack
Users that are interested in DeepH-pack are comparing it to the libraries listed below
Sorting:
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆109Updated this week
- ☆101Updated 2 years ago
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆209Updated this week
- A Python package for manipulating atomistic data of software in computational science☆213Updated this week
- A code to generate atomic structure with symmetry☆328Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆319Updated 3 months ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆354Updated this week
- Graph deep learning library for materials☆374Updated last week
- i-PI: a universal force engine☆268Updated last month
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆198Updated 3 weeks ago
- atomate2 is a library of computational materials science workflows☆232Updated last week
- MACE foundation models (MP, OMAT, Matpes)☆136Updated last month
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆189Updated 2 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆123Updated this week
- Sample codes for my book on molecular dynamics simulation☆246Updated 6 months ago
- Heavyweight plotting tools for ab initio calculations☆226Updated 3 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆241Updated 3 months ago
- n2p2 - A Neural Network Potential Package☆237Updated 4 months ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆111Updated 3 months ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆330Updated 2 months ago
- This repository is no longer maintained. For the latest updates and continued development, please visit: https://github.com/atomgptlab/al…☆274Updated last month
- ab-initio nonadiabatic molecular dynamics program☆109Updated last year
- A toolkit for visualizations in materials informatics.☆256Updated last week
- band plot using python matplotlib☆166Updated 9 months ago
- A machine learning workflow for calculating the electron-phonon coupling (EPC)☆29Updated 2 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆172Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆173Updated last week
- Jupyter notebooks demonstrating the utilization of open-source codes for the study of materials science.☆257Updated this week
- Anharmonic Lattice Dynamics☆158Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆425Updated this week