Topic: "density-functional-theory"
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
Language: Fortran - Size: 341 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 542 - Forks: 172
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Size: 6.11 MB - Last synced at: 4 days ago - Pushed at: 5 days ago - Stars: 503 - Forks: 43
JuliaMolSim/DFTK.jl
Density-functional toolkit
Language: Julia - Size: 89 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 477 - Forks: 93
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
Language: Fortran - Size: 29.2 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 367 - Forks: 170
mzjb/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
Language: Python - Size: 622 KB - Last synced at: about 1 month ago - Pushed at: 8 months ago - Stars: 277 - Forks: 54
abinit/abinit
The official github mirror of the Abinit repository. We welcome bug fixes and improvements. Note that most of the active developments are hosted on our https://gitlab.abinit.org/ server. Before embarking on making significant changes, please contact the Abinit group.
Language: Fortran - Size: 503 MB - Last synced at: 2 months ago - Pushed at: 4 months ago - Stars: 221 - Forks: 94
zerothi/sisl
Electronic structure Python package for post analysis and large scale tight-binding DFT/NEGF calculations
Language: Python - Size: 562 MB - Last synced at: 9 days ago - Pushed at: 9 days ago - Stars: 206 - Forks: 62
AIRI-Institute/nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Language: Python - Size: 67.1 MB - Last synced at: 2 months ago - Pushed at: 3 months ago - Stars: 202 - Forks: 22
deepmodeling/abacus-develop Fork of abacusmodeling/abacus-develop
An electronic structure package based on either plane wave basis or numerical atomic orbitals.
Language: C++ - Size: 148 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 199 - Forks: 141
merzlab/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
Language: C - Size: 162 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 173 - Forks: 47
feos-org/feos
FeOs - A Framework for Equations of State and Classical Density Functional Theory
Language: Rust - Size: 81.2 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 146 - Forks: 28
electronic-structure/SIRIUS
Domain specific library for electronic structure calculations
Language: C++ - Size: 83 MB - Last synced at: 7 days ago - Pushed at: 20 days ago - Stars: 144 - Forks: 44
orest-d/p4vasp
p4vasp, the VASP Visualization Tool
Language: C++ - Size: 5.24 MB - Last synced at: 2 months ago - Pushed at: about 3 years ago - Stars: 141 - Forks: 68
dftfeDevelopers/dftfe
DFT-FE: Real-space DFT calculations using Finite Elements
Language: C++ - Size: 89.9 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 139 - Forks: 40
pranabdas/espresso
Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
Language: Jupyter Notebook - Size: 55.2 MB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 135 - Forks: 48
abinit/abipy
Open-source library for analyzing the results produced by ABINIT
Language: Python - Size: 431 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 121 - Forks: 103
f-fathurrahman/PWDFT.jl
Plane wave density functional theory using Julia programming language
Language: Julia - Size: 55.1 MB - Last synced at: 23 days ago - Pushed at: 2 months ago - Stars: 118 - Forks: 23
diffqc/dqc
Differentiable Quantum Chemistry (only Differentiable Density Functional Theory and Hartree Fock at the moment)
Language: Python - Size: 70.9 MB - Last synced at: 2 days ago - Pushed at: over 3 years ago - Stars: 113 - Forks: 13
XanaduAI/GradDFT
GradDFT is a JAX-based library enabling the differentiable design and experimentation of exchange-correlation functionals using machine learning techniques.
Language: Python - Size: 181 MB - Last synced at: about 1 month ago - Pushed at: over 1 year ago - Stars: 100 - Forks: 8
mala-project/mala
Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
Language: Python - Size: 59.9 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 90 - Forks: 28
WMD-group/MacroDensity
Python package to analyse electron density & electrostatic potential grids
Language: Python - Size: 282 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 79 - Forks: 42
SPARC-X/SPARC
Simulation Package for Ab-initio Real-space Calculations
Language: C - Size: 54.2 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 78 - Forks: 39
tjz21/DFT_PIB_Code
Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)
Language: Jupyter Notebook - Size: 58.1 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 70 - Forks: 11
Infant83/VASPBERRY
Berry curvature and Chern number calculations with the output (WAVECAR) of VASP code
Language: Fortran - Size: 56.3 MB - Last synced at: 2 months ago - Pushed at: 10 months ago - Stars: 68 - Forks: 30
dalcorso/pslibrary
A library of ultrasoft and PAW pseudopotentials
Language: Shell - Size: 320 KB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 66 - Forks: 16
ajz34/Py_xDH
Document and code of python and PySCF approach XYG3 type of density functional 2nd-derivative realization
Language: Python - Size: 4.79 MB - Last synced at: 16 days ago - Pushed at: over 1 year ago - Stars: 62 - Forks: 15
pnnl/isicle
In silico chemical library engine for high-accuracy chemical property prediction
Language: Python - Size: 19.9 MB - Last synced at: 29 days ago - Pushed at: about 2 months ago - Stars: 60 - Forks: 20
aromanro/PythonCompphys
Some python workbooks with various topics from Computational Physics
Language: Jupyter Notebook - Size: 62.4 MB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 59 - Forks: 12
pipidog/ONCVPSP
Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format
Language: Python - Size: 21.6 MB - Last synced at: over 1 year ago - Pushed at: over 5 years ago - Stars: 56 - Forks: 43
symmy596/SurfinPy
Thermodynamic Phase Diagram Generator
Language: Python - Size: 24.2 MB - Last synced at: 1 day ago - Pushed at: over 3 years ago - Stars: 54 - Forks: 20
dalcorso/thermo_pw
Thermo_pw is a driver of quantum-ESPRESSO routines for the automatic computation of ab-initio material properties.
Language: Fortran - Size: 107 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 53 - Forks: 18
fspiga/qe-gpu
GPU-accelerated Quantum ESPRESSO using CUDA FORTRAN
Language: Fortran - Size: 163 MB - Last synced at: over 1 year ago - Pushed at: over 5 years ago - Stars: 53 - Forks: 20
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 8.19 MB - Last synced at: 7 days ago - Pushed at: 7 days ago - Stars: 49 - Forks: 8
sail-sg/jax_xc
Exchange correlation functionals translated from libxc to jax
Language: Python - Size: 665 KB - Last synced at: 8 days ago - Pushed at: 3 months ago - Stars: 45 - Forks: 2
microsoft/LightAIMD
A lightweight ab initio molecular dynamics simulation program
Language: C - Size: 342 KB - Last synced at: 4 days ago - Pushed at: about 1 year ago - Stars: 43 - Forks: 10
pipidog/DFTtoolbox
A toolbox for quickly build inputs and analyze results of DFT codes
Language: Python - Size: 21 MB - Last synced at: about 24 hours ago - Pushed at: almost 2 years ago - Stars: 43 - Forks: 20
pylada/pylada-light
A physics computational framework for python and ipython
Language: Python - Size: 6.28 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 38 - Forks: 22
QC-Edu/IntroQM
Introduction to Quantum Mechanics for Chemists
Language: HTML - Size: 530 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 37 - Forks: 4
ncfrey/pumml
Positive and Unlabeled Materials Machine Learning (pumml) is a code that uses semi-supervised machine learning to classify materials from only positive and unlabeled examples.
Language: Python - Size: 10.2 MB - Last synced at: 24 days ago - Pushed at: over 1 year ago - Stars: 37 - Forks: 13
dceresoli/qe-gipaw
QE-GIPAW for Quantum-Espresso (official repository)
Language: Fortran - Size: 6.71 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 35 - Forks: 11
MRChemSoft/mrchem
MultiResolution Chemistry
Language: C++ - Size: 86.1 MB - Last synced at: about 21 hours ago - Pushed at: about 1 month ago - Stars: 33 - Forks: 24
molmd/mispr
A software for automating materials science computations
Language: Python - Size: 11.7 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 30 - Forks: 7
valence-labs/mess
MESS: Modern Electronic Structure Simulations
Language: Python - Size: 2.17 MB - Last synced at: 11 days ago - Pushed at: 3 months ago - Stars: 30 - Forks: 2
ifilot/pypwdft
Python-based plane wave density functional theory code for educational purposes
Language: Python - Size: 11.1 MB - Last synced at: about 5 hours ago - Pushed at: 3 months ago - Stars: 29 - Forks: 1
QChASM/SEQCROW
Plug-in for ChimeraX providing features for building and manipulating organic and organometallic molecules as well as displaying output from quantum chemistry computations.
Language: Python - Size: 276 MB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 28 - Forks: 6
aromanro/DFTAtom
Density Functional Theory in real space, for atoms, LDA and LSDA
Language: C++ - Size: 190 KB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 28 - Forks: 6
mzjb/xDeepH
Extended DeepH (xDeepH) method for magnetic materials.
Language: Python - Size: 116 KB - Last synced at: about 1 year ago - Pushed at: about 2 years ago - Stars: 28 - Forks: 3
amirhajibabaei/AutoForce
Sparse Gaussian Process Potentials
Language: Python - Size: 1.68 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 27 - Forks: 13
funkymunkycool/Cube-Toolz
Python tool to manipulate Gaussian cube files
Language: Python - Size: 18.7 MB - Last synced at: over 2 years ago - Pushed at: almost 3 years ago - Stars: 27 - Forks: 11
certik/hfsolver
Hartree Fock solver
Language: Jupyter Notebook - Size: 21.3 MB - Last synced at: 2 months ago - Pushed at: about 7 years ago - Stars: 26 - Forks: 5
dftbplus/skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
Language: Fortran - Size: 1010 KB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 25 - Forks: 19
ghutchis/conformer-benchmark
Data and scripts for comprehensive benchmark of conformer relative energies
Language: HTML - Size: 42.3 MB - Last synced at: 7 days ago - Pushed at: almost 5 years ago - Stars: 25 - Forks: 4
northword/wiki
《能源环境材料计算模拟方法》学习笔记，包括linux基础命令、pbs作业管理系统、vasp、materials studio等。
Language: JavaScript - Size: 121 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 24 - Forks: 12
pfloos/QuAcK
QuAcK: a software for emerging quantum electronic structure methods
Language: Fortran - Size: 20.6 MB - Last synced at: 16 days ago - Pushed at: 17 days ago - Stars: 24 - Forks: 10
aromanro/DFTQuantumDot
Density Functional Theory with plane waves basis, applied on a 'quantum dot'. Volumetric visualization of orbitals with VTK
Language: C++ - Size: 226 KB - Last synced at: 3 months ago - Pushed at: about 1 year ago - Stars: 24 - Forks: 10
ncfrey/pytopomat
Python Topological Materials (pytopomat) is a code for easy, high-throughput analysis of topological materials.
Language: Python - Size: 285 KB - Last synced at: almost 2 years ago - Pushed at: about 4 years ago - Stars: 23 - Forks: 13
JuliaMolSim/Libxc.jl
Julia bindings to the libxc library for exchange-correlation functionals
Language: Julia - Size: 108 KB - Last synced at: 14 days ago - Pushed at: 3 months ago - Stars: 22 - Forks: 7
xatu-code/xatu
Xatu solves the Bethe-Salpeter equation in solids to obtain the exciton spectrum
Language: C++ - Size: 19.7 MB - Last synced at: 15 days ago - Pushed at: 3 months ago - Stars: 22 - Forks: 10
william-dawson/NTPoly
A massively parallel library for computing the functions of sparse matrices.
Language: Fortran - Size: 15.6 MB - Last synced at: 2 months ago - Pushed at: 6 months ago - Stars: 21 - Forks: 10
zhengl0217/Perovskite-Electronic-Structure-Feature-Python
Supporting materials for "An Adaptive Machine Learning Strategy for Accelerating Discovery of Perovskite Electrocatalysts".
Language: Python - Size: 1.69 MB - Last synced at: about 2 years ago - Pushed at: over 5 years ago - Stars: 21 - Forks: 9
xiangrufan/DFTfun_A_density_functional_theory_solver
A matlab implementation of density functional theory, for demonstrative purpose
Language: Matlab - Size: 147 KB - Last synced at: over 1 year ago - Pushed at: over 7 years ago - Stars: 21 - Forks: 10
nguyen-group/QE-SSP
This repository contains example codes for the book: Quantum ESPRESSO Course for Solid‑State Physics, Jenny Stanford Publishing, New York, 372 Pages (2022) by N. T. Hung, A. R. T. Nugraha and R. Saito.
Language: Roff - Size: 34.7 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 20 - Forks: 13
yangwangmadrid/EzReson
An efficient toolkit for chemical resonance analysis based on quantum chemistry calculations. It implements the quantitative theory of resonance by expansion of the wave function from a DFT/HF calculation in terms of those of the Lewis structures.
Language: Python - Size: 4.71 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 20 - Forks: 1
mdavezac/Crystals.jl 📦
Atomic crystal structures for Julia
Language: Julia - Size: 265 KB - Last synced at: 2 months ago - Pushed at: almost 7 years ago - Stars: 20 - Forks: 4
ltalirz/atomistic-software
Tracking citations of atomistic simulation engines
Language: JavaScript - Size: 64.4 MB - Last synced at: 2 months ago - Pushed at: 3 months ago - Stars: 19 - Forks: 12
ChASE-library/ChASE
This repository mirrors the principal Gitlab repository of the Chebyshev Accelerated Subspace iteration Eigensolver. If you want to contribute as developer to this project please contact [email protected].
Language: C++ - Size: 16 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 18 - Forks: 6
HyTruongSon/MGVAE
Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967
Language: Python - Size: 43.3 MB - Last synced at: 7 months ago - Pushed at: 7 months ago - Stars: 18 - Forks: 3
SinaMostafanejad/OpenRDM 📦
An open-source library for reduced-density matrix-based analysis and computation
Language: C++ - Size: 8.35 MB - Last synced at: 7 months ago - Pushed at: about 2 years ago - Stars: 18 - Forks: 5
JuDFTteam/masci-tools
Post-processing toolkit for electronic structure calculations
Language: Python - Size: 115 MB - Last synced at: 14 days ago - Pushed at: 15 days ago - Stars: 17 - Forks: 10
wangenau/eminus
Pythonic electronic structure theory.
Language: Python - Size: 127 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 17 - Forks: 6
FLOSIC/PublicRelease_2020
FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital implementation of Perdew-Zunger SIC scheme is used in the software.
Language: Fortran - Size: 3.06 MB - Last synced at: 2 months ago - Pushed at: 8 months ago - Stars: 17 - Forks: 13
graphcore-research/mess 📦
MESS: Modern Electronic Structure Simulations
Language: Python - Size: 558 KB - Last synced at: 6 months ago - Pushed at: 9 months ago - Stars: 17 - Forks: 3
atomec-project/atoMEC
Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.
Language: Python - Size: 7.66 MB - Last synced at: 8 days ago - Pushed at: over 1 year ago - Stars: 17 - Forks: 12
JannickWeisshaupt/OpenDFT
Open source graphical interface to various DFT/Quantum chemistry codes
Language: Python - Size: 176 MB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 17 - Forks: 5
abinit/abitutorials
Abinit tutorials based on AbiPy
Language: Jupyter Notebook - Size: 62.9 MB - Last synced at: 2 months ago - Pushed at: about 3 years ago - Stars: 17 - Forks: 15
wavefunction91/IntegratorXX
Reusable DFT Grids for the Masses
Language: C++ - Size: 12.6 MB - Last synced at: 2 months ago - Pushed at: over 1 year ago - Stars: 16 - Forks: 10
sail-sg/jrystal
A JAX-based Differentiable Density Functional Theory Framework for Materials
Language: Python - Size: 6.07 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 15 - Forks: 1
pulkin/openmx-hks
A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files
Language: C - Size: 5.27 MB - Last synced at: 3 days ago - Pushed at: over 4 years ago - Stars: 15 - Forks: 6
JuDFTteam/aiida-kkr
AiiDA plugin of the high-performance density functional theory code JuKKR (www.judft.de) for high-throughput electronic structure calculations.
Language: Python - Size: 363 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 14 - Forks: 10
JuDFTteam/aiida-fleur
AiiDA plugin of the high-performance density functional theory code FLEUR (www.judft.de) for high-throughput electronic structure calculations.
Language: Python - Size: 452 MB - Last synced at: 20 days ago - Pushed at: 2 months ago - Stars: 14 - Forks: 8
ferchault/APDFT
APDFT calculates quantumchemical results for many molecules at once.
Language: Jupyter Notebook - Size: 139 MB - Last synced at: 23 days ago - Pushed at: almost 2 years ago - Stars: 14 - Forks: 4
f-fathurrahman/ffr-ElectronicStructure.jl
Electronic structure calculations using Julia
Language: Julia - Size: 8.02 MB - Last synced at: 2 months ago - Pushed at: over 3 years ago - Stars: 14 - Forks: 3
JuDFTteam/FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Language: Fortran - Size: 72.4 MB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 13 - Forks: 2
x2dhf/x2dhf
Two-Dimensional Finite Difference Hartree-Fock Program
Language: Fortran - Size: 141 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 13 - Forks: 11
f-fathurrahman/ffr-PWDFT
A poor man's density functional theory program
Language: Fortran - Size: 1.24 MB - Last synced at: 4 months ago - Pushed at: 8 months ago - Stars: 13 - Forks: 2
tilaskabengele/BiCrystal
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
Language: Python - Size: 455 KB - Last synced at: 6 months ago - Pushed at: over 1 year ago - Stars: 13 - Forks: 2
rohkeaID/elk-w90-improved
An interface for ELK-Wannier90 calculations
Language: Fortran - Size: 7.03 MB - Last synced at: over 2 years ago - Pushed at: over 4 years ago - Stars: 13 - Forks: 7
hema-ted/pyzfs
A python package to compute zero-field-splitting tensors for molecules and spin quantum bits in semiconductors.
Language: Python - Size: 1.1 MB - Last synced at: 1 day ago - Pushed at: about 5 years ago - Stars: 13 - Forks: 12
ProteinDF/ProteinDF
Canonical (Kohn-Sham) molecular orbital calculation software for large molecules such as protein
Language: C++ - Size: 37.2 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 12 - Forks: 5
HySonLab/Multires-Graph-Transformer
Multiresolution Graph Transformers and Wavelet Positional Encoding for Learning Long-Range and Hierarchical Structures
Language: Python - Size: 7.22 MB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 12 - Forks: 3
mfherbst/aachen_introduction_dftk
A short lecture introducing plane-wave DFT methods and DFTK
Language: Jupyter Notebook - Size: 4.44 MB - Last synced at: 2 months ago - Pushed at: almost 3 years ago - Stars: 12 - Forks: 4
dceresoli/PStudio
Pseudopotential Studio
Language: Jupyter Notebook - Size: 20 MB - Last synced at: over 2 years ago - Pushed at: about 4 years ago - Stars: 12 - Forks: 3
cp-paw/cp-paw
Main repository for the CP-PAW code
Language: Fortran - Size: 41 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 11 - Forks: 6
QChASM/Aaron
AARON (An Automated Reaction Optimizer for New catalysts) automates DFT optimizations of TS structures for asymmetric catalytic reactions.
Language: Perl - Size: 3.52 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 11 - Forks: 11
profess-dev/profess-ad
PyTorch-based auto-differentiable orbital-free density functional theory package
Language: Python - Size: 673 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 10 - Forks: 1
rashidrafeek/Quantum-ESPRESSO-scripts
Python scripts to postprocess Quantum Espresso calclations.
Language: Python - Size: 26.4 KB - Last synced at: over 2 years ago - Pushed at: about 5 years ago - Stars: 10 - Forks: 4
harrisonlabollita/w2kplot
Matplotlib wrapper for WIEN2k post-processing
Language: Python - Size: 10.7 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 9 - Forks: 2
hitarth64/quantum-inspired-cluster-expansion
Quantum-inspired Cluster Expansion: formulating chemical space search as QUBOs and Ising models
Language: Python - Size: 103 KB - Last synced at: 3 months ago - Pushed at: over 2 years ago - Stars: 9 - Forks: 1
FedeDat/VASP-tutorial
Introductory course on the Vienna Ab Initio Simulation Package (VASP) given by Dr. Federico Dattila at the Institute of Chemical Research of Catalonia (ICIQ) during September 2021.
Language: Shell - Size: 23.7 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 9 - Forks: 1
MarioAndWario/ONCVPseudoPack
Collection of ONCVPSP pseudopotentials for density-functional theory calculations
Language: Shell - Size: 255 MB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 9 - Forks: 8
