mzjb / DeepH-packLinks
Deep neural networks for density functional theory Hamiltonian.
☆282Updated 8 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☆104Updated 2 weeks ago
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆313Updated 2 months ago
- ☆97Updated 2 years ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆192Updated this week
- A Python package for manipulating atomistic data of software in computational science☆212Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆183Updated this week
- A code to generate atomic structure with symmetry☆316Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆202Updated this week
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆347Updated 2 weeks ago
- band plot using python matplotlib☆166Updated 7 months ago
- A collection of python scripts that deal with VASP outpts, e.g. WAVECAR, POTCAR etc.☆237Updated 2 months ago
- Atomistic Line Graph Neural Network https://scholar.google.com/citations?user=9Q-tNnwAAAAJ https://www.youtube.com/@dr_k_choudhary☆272Updated 2 months ago
- Graph deep learning library for materials☆357Updated this week
- Heavyweight plotting tools for ab initio calculations☆225Updated last month
- atomate2 is a library of computational materials science workflows☆223Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆171Updated 3 weeks ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆415Updated 3 weeks ago
- Sample codes for my book on molecular dynamics simulation☆237Updated 4 months ago
- Useful scripts for VASP☆188Updated 3 years ago
- An open-source Python package for creating fast and accurate interatomic potentials.☆327Updated 3 weeks ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆161Updated this week
- ☆214Updated 4 years ago
- MACE foundation models (MP, OMAT, Matpes)☆123Updated 2 weeks ago
- This add-on to pymatgen provides tools for analyzing diffusion in materials.☆121Updated last week
- a package for developing machine learning-based chemically accurate energy and density functional models☆109Updated last month
- A toolkit for visualizations in materials informatics.☆235Updated last week
- ab-initio nonadiabatic molecular dynamics program☆106Updated last year
- Solvation model for the plane wave DFT code VASP.☆154Updated 11 months ago
- Anharmonic Lattice Dynamics☆140Updated last week
- Defect structure-searching employing chemically-guided bond distortions☆94Updated this week