abacusmodeling / abacus-developLinks
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
☆177Updated 3 weeks ago
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.☆211Updated this week
- ☆93Updated 2 months ago
- 1D density functional theory code in Python☆135Updated 2 years ago
- Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization☆65Updated 2 weeks ago
- a package for developing machine learning-based chemically accurate energy and density functional models☆112Updated 4 months ago
- Hartree-Fock code written in full C++ standard☆28Updated last year
- ab-initio nonadiabatic molecular dynamics program☆111Updated last year
- Generally Applicable Atomic-Charge Dependent London Dispersion Correction☆195Updated 2 weeks ago
- Python interface for VASP☆85Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆175Updated 3 weeks ago
- A library of ultrasoft and PAW pseudopotentials☆83Updated 2 years ago
- Full public release of large scale and linear scaling DFT code CONQUEST☆113Updated 2 weeks ago
- DeePTB: A deep learning package for tight-binding Hamiltonian with ab initio accuracy.☆84Updated 2 weeks ago
- Solutions for Modern Quantum Chemistry, Szabo & Ostlund☆97Updated 6 months ago
- A high-performance framework for solving phonon and electron Boltzmann equations☆106Updated this week
- A Python library for electronic structure pre/post-processing☆188Updated this week
- A minimalistic atomic Density Functional Theory (DFT) code☆137Updated this week
- ☆32Updated 10 months ago
- The program allows you to create regular structure supercell from cif file with partial occupancy and/or substitutions.☆102Updated last year
- Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations☆212Updated this week
- Python-based plane wave density functional theory code for educational purposes☆30Updated 5 months ago
- ☆105Updated 2 years ago
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆111Updated 3 weeks ago
- Atomic interaction potentials based on artificial neural networks☆119Updated last week
- Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format☆82Updated 5 years ago
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆138Updated 5 months ago
- 2nd generation of the Deep Potential GENerator☆40Updated this week
- Solvation model for the plane wave DFT code VASP.☆158Updated last year
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆82Updated 2 months ago
- ☆51Updated this week