deepmodeling / abacus-developLinks
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
☆219Updated last week
Alternatives and similar repositories for abacus-develop
Users that are interested in abacus-develop are comparing it to the libraries listed below
Sorting:
- A Python package for manipulating atomistic data of software in computational science☆226Updated this week
- An electronic structure package based on either plane wave basis or numerical atomic orbitals.☆183Updated 2 months ago
- The deep potential generator to generate a deep-learning based model of interatomic potential energy and force field☆363Updated last week
- Deep neural networks for density functional theory Hamiltonian.☆299Updated last year
- a package for developing machine learning-based chemically accurate energy and density functional models☆113Updated 6 months ago
- Sample codes for my book on molecular dynamics simulation☆261Updated last month
- An E(3) equivariant Graph Neural Network for predicting electronic Hamiltonian matrix☆125Updated last week
- Solvation model for the plane wave DFT code VASP.☆163Updated 3 weeks ago
- 1D density functional theory code in Python☆137Updated 2 years ago
- libAtoms/QUIP molecular dynamics framework: https://libatoms.github.io☆372Updated last week
- Ab initio simulator for thermal transport and lattice anharmonicity☆182Updated 2 weeks ago
- XMU Chenglab Wiki☆93Updated 3 months ago
- ab-initio nonadiabatic molecular dynamics program☆115Updated last year
- i-PI: a universal force engine☆278Updated 3 weeks ago
- ABACUS开源软件的中文用户文档☆34Updated 2 weeks ago
- Software for generating machine-learning interatomic potentials for LAMMPS☆178Updated last week
- n2p2 - A Neural Network Potential Package☆240Updated 7 months ago
- cp2k postprocessing tools☆71Updated 5 months ago
- Python Cp2k interface☆99Updated 3 years ago
- ☆108Updated 2 years ago
- Python program to evaluate off-resonance Raman activity using VASP code as the backend.☆177Updated 9 years ago
- ☆100Updated 4 months ago
- Useful scripts for VASP☆194Updated 3 years ago
- Dflow is a Python framework for constructing scientific computing workflows (e.g. concurrent learning workflows) employing Argo Workflows…☆73Updated last month
- band plot using python matplotlib☆175Updated last year
- A simple and fast python library to handle the data generated from molecular dynamics simulations☆82Updated 4 months ago
- 《现代量子化学》汉化版☆157Updated last month
- ☆124Updated 6 years ago
- New ASE compliant Python interface to VASP☆134Updated 3 years ago
- A collection of tools for simulating vibrational spectra, which interfaces with the Phonopy package.☆173Updated 2 months ago