abacusmodeling / abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
☆169Updated last month
Alternatives and similar repositories for abacus-develop
Users that are interested in abacus-develop are comparing it to the libraries listed below
Sorting:
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆193Updated last week
- a package for developing machine learning-based chemically accurate energy and density functional models☆107Updated 2 weeks ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆96Updated 2 weeks ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆167Updated last week
- i-PI: a universal force engine☆257Updated last week
- A Python package for manipulating atomistic data of software in computational science☆209Updated last week
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆61Updated last year
- Solvation model for the plane wave DFT code VASP.☆149Updated 9 months ago
- ☆93Updated 2 years ago
- Python interface for VASP☆83Updated last week
- ab-initio nonadiabatic molecular dynamics program☆105Updated 11 months ago
- 1D density functional theory code in Python☆132Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆182Updated last week
- A high-performance framework for solving phonon and electron Boltzmann equations☆99Updated last month
- Deep neural networks for density functional theory Hamiltonian.☆13Updated last year
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆133Updated last month
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆75Updated this week
- Software for generating machine-learning interatomic potentials for LAMMPS☆164Updated 3 weeks ago
- ☆76Updated 2 weeks ago
- ABACUS开源软件的中文用户文档☆23Updated last month
- LAMMPS interface for phonon calculations using phonopy☆87Updated 8 months ago
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆182Updated this week
- Phonon anharmonicity analysis from molecular dynamics☆124Updated 6 months ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆108Updated last month
- A Python library for electronic structure pre/post-processing☆181Updated last week
- atomate2 is a library of computational materials science workflows☆216Updated last week
- 浙江大学王林军课题组入门指南☆73Updated 5 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆160Updated last week
- A minimalistic atomic Density Functional Theory (DFT) code☆135Updated last week
- Python Cp2k interface☆95Updated 2 years ago