abacusmodeling / abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
☆166Updated 2 months ago
Alternatives and similar repositories for abacus-develop:
Users that are interested in abacus-develop are comparing it to the libraries listed below
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆189Updated this week
- A Python package for manipulating atomistic data of software in computational science☆207Updated this week
- a package for developing machine learning-based chemically accurate energy and density functional models☆106Updated 6 months ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆164Updated last week
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆175Updated last week
- Electronic transport properties from first-principles calculations☆142Updated this week
- 1D density functional theory code in Python☆127Updated last year
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆60Updated last year
- i-PI: a universal force engine☆250Updated this week
- ab-initio nonadiabatic molecular dynamics program☆102Updated 10 months ago
- Phonon anharmonicity analysis from molecular dynamics☆122Updated 4 months ago
- A Python library for electronic structure pre/post-processing☆178Updated last week
- doped is a Python software for the generation, pre-/post-processing and analysis of defect supercell calculations, implementing the defec…☆170Updated 2 weeks ago
- atomate2 is a library of computational materials science workflows☆200Updated this week
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆89Updated 3 weeks ago
- Python interface for VASP☆81Updated this week
- Solvation model for the plane wave DFT code VASP.☆148Updated 8 months ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆132Updated 2 months ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆165Updated 2 months ago
- ☆88Updated last year
- A high-performance framework for solving phonon and electron Boltzmann equations☆98Updated last week
- ASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.☆145Updated 9 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆100Updated 7 months ago
- DeePTB: A deep learning package for tight-binding approach with ab initio accuracy.☆68Updated last week
- ☆36Updated 2 years ago
- Deep neural networks for density functional theory Hamiltonian.☆13Updated 11 months ago
- Collection of ANalysis DEsigned for Large-scale Atomic simulations☆11Updated 2 months ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆171Updated 8 years ago
- band plot using python matplotlib☆159Updated 4 months ago
- Deep neural networks for density functional theory Hamiltonian.☆271Updated 5 months ago