GitHub topics: density-functional-theory
LopezGroup-ICIQ/gamenet_uq
Repo of GAME-Net-UQ, a graph neural network with uncertainty quantification for predicting the DFT energy of adsorbed intermediates and transition states on monometallic surfaces.
Language: Python - Size: 8.68 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 8 - Forks: 0
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: 2 months ago - Pushed at: 2 months ago - Stars: 14 - Forks: 10
WMD-group/TrapLimitedConversion
Computing solar energy conversion limits using the Trap Limited Conversion (TLC) metric
Language: Python - Size: 3.85 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 6 - Forks: 2
catalyticmaterials/cheat
Computational tools for simulation of high-entropy alloy surfaces
Language: Python - Size: 133 MB - Last synced at: 4 months ago - Pushed at: 4 months ago - Stars: 8 - Forks: 0
KAIST-ELST/DFTforge.jl
DFTforge
Language: Julia - Size: 24.5 MB - Last synced at: 12 days ago - Pushed at: 4 months ago - Stars: 6 - Forks: 2
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
mana121/SolvationStructure
Computational study of electrolyte structure in LIBs
Language: Jupyter Notebook - Size: 73.2 MB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 3 - Forks: 0
mdavezac/Crystals.jl 📦
Atomic crystal structures for Julia
Language: Julia - Size: 265 KB - Last synced at: 3 months ago - Pushed at: almost 7 years ago - Stars: 20 - Forks: 4
dftbplus/skprogs
Basic programs for generating Slater-Koster files for the DFTB-method
Language: Fortran - Size: 1010 KB - Last synced at: 5 months ago - Pushed at: 5 months ago - Stars: 25 - Forks: 19
camsai/notebooks
CAMSAI Notebooks provides interactive Jupyter notebooks for AI-driven materials science research. These notebooks demonstrate the use of CAMSAI tools, schemas, and workflows, offering hands-on examples for data validation, materials design, and AI integration to accelerate scientific discovery.
Language: Jupyter Notebook - Size: 9.77 KB - Last synced at: 3 months ago - Pushed at: 7 months ago - Stars: 1 - Forks: 0
mfherbst/aachen_introduction_dftk
A short lecture introducing plane-wave DFT methods and DFTK
Language: Jupyter Notebook - Size: 4.44 MB - Last synced at: 3 months ago - Pushed at: about 3 years ago - Stars: 12 - Forks: 4
Amadeus-System/Application-of-Crystal-Graph-Neural-Network-for-Spatial-Search-of-Halide-Perovskite-Potential-Energy
Repository For My Application of Crystal Graph Neural Network for Spatial Search of Halide Perovskite Potential Energy
Language: Jupyter Notebook - Size: 13.7 MB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0
AB-physics/Energy-Optimization-of-Molecular-Structures
"This repository contains codes, input files, output data, and analyses related to the energy optimization of molecular structures using software such as Gaussian, Orca, PELE, and OPTIM."
Language: Python - Size: 992 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 1 - Forks: 0
dellelce/gpaw-docker
deploying GPAW DFT software with docker & Alpine Linux
Language: Shell - Size: 43 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 1 - Forks: 0
DanielYang59/cnn4dos
MPhil Project at QUT: Convolutional Neural Networks and Volcano Plots: Screening and Prediction of Two-Dimensional Single-Atom Catalysts
Language: TeX - Size: 307 MB - Last synced at: 1 day ago - Pushed at: 3 months ago - Stars: 4 - Forks: 0
BRIN-Q/QCDFT-ML
Codes for "Efficient Classical Computation of Single-Qubit Marginal Measurement Probabilities to Simulate Certain Classes of Quantum Algorithms"
Language: Jupyter Notebook - Size: 69.3 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 0 - Forks: 0
DanielYang59/DFT_Utility_Scripts
Collection of Handy Scripts for Density Functional Theory (DFT) Calculations (mostly for VASP).
Language: Python - Size: 1.34 MB - Last synced at: 18 days ago - Pushed at: over 1 year ago - Stars: 6 - Forks: 2
JuDFTteam/masci-tools
Post-processing toolkit for electronic structure calculations
Language: Python - Size: 115 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 17 - 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
william-dawson/NTPoly
A massively parallel library for computing the functions of sparse matrices.
Language: Fortran - Size: 15.6 MB - Last synced at: 3 months ago - Pushed at: 6 months ago - Stars: 21 - Forks: 10
fmauger1/QMol-grid
QMol-grid provides a MATLAB suite of routines for performing quantum-mechanical simulations in atomic and molecular systems.
Language: HTML - Size: 9.19 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 2 - Forks: 1
HyTruongSon/MGVAE
Multiresolution Equivariant Graph Variational Autoencoder (MGVAE) https://arxiv.org/abs/2106.00967
Language: Python - Size: 43.3 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 18 - Forks: 3
pulkin/openmx-hks
A tool to read and operate OpenMX HKS (Kohn-Sham Hamiltonian) files
Language: C - Size: 5.27 MB - Last synced at: 14 days ago - Pushed at: over 4 years ago - Stars: 15 - Forks: 6
JensKrumsieck/orca-scripts
Some ORCA 5.0 scripts i use in my workflow
Language: Python - Size: 20.5 KB - Last synced at: 4 days ago - Pushed at: about 2 years ago - Stars: 6 - Forks: 1
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
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
tjz21/Castep_Tools
Scripts for processing CASTEP output files.
Language: Python - Size: 2.29 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 0 - Forks: 0
jeffhammond/nwchem Fork of nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
Language: Fortran - Size: 321 MB - Last synced at: 8 months ago - Pushed at: 8 months ago - Stars: 4 - Forks: 2
pwborthwick/kspy-tddft 📦
Time Dependent DFT in Tamm-Dancoff Approximation
Language: Python - Size: 29.3 KB - Last synced at: 7 months ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 2
graphcore-research/mess 📦
MESS: Modern Electronic Structure Simulations
Language: Python - Size: 558 KB - Last synced at: 7 months ago - Pushed at: 9 months ago - Stars: 17 - Forks: 3
NabKh/Basin_Hopping-QE
Basin-Hopping Monte Carlo (BHMC) algorithm coupled with density functional theory (Quantum espresso) package for unbiased global optimization of clusters and nanoparticles
Language: Python - Size: 41 KB - Last synced at: 10 months ago - Pushed at: 10 months ago - Stars: 1 - Forks: 1
azadoks/aiida-openmx
AiiDA plugin for the OpenMX DFT code
Language: Python - Size: 206 KB - Last synced at: 3 months ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0
JuDFTteam/aiida-jutools
Tools for simplifying daily work with the AiiDA workflow engine
Language: Python - Size: 36.3 MB - Last synced at: 3 months ago - Pushed at: 12 months ago - Stars: 6 - Forks: 6
piercecomerford/u-tils
Utilities for calculating the Hubbard U parameter
Language: Python - Size: 44.9 KB - Last synced at: 4 months ago - Pushed at: 12 months ago - Stars: 0 - Forks: 0
JoseRodriguezRomero/MolFFSim
A C++ implementation of an OFDFT based molecular force field model.
Language: C++ - Size: 296 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
benwwalker1/SSP-DFT
A set of four quantum espresso simulation configurations to solve for various material/chemical properties.
Language: Python - Size: 107 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
linjing-lab/orca-intro
The introduction and molecules with ORCA software.
Size: 29.3 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
PavanAnanthSharma/Breeden-Litzenberger-formula-for-risk-neutral-densities
The Breeden-Litzenberger formula, proposed by Douglas T. Breeden and Robert H. Litzenberger in 1978, is a method used to extract the implied risk-neutral probability density function from observed option prices
Language: Jupyter Notebook - Size: 97.7 KB - Last synced at: about 1 year ago - Pushed at: over 1 year ago - Stars: 7 - Forks: 3
TRI-AMDD/CAMD-XRD
A powder XRD structure solution library for inorganic compounds that couples efficient symmetry-aware structure generation with density functional theory based atomic position relaxations.
Language: Jupyter Notebook - Size: 436 KB - Last synced at: about 1 year ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 0
Griffin-Group/DarkMAGIC
The Dark Matter Ab initio maGnon/phonon Interaction Calculator (DarkMAGIC) is a python package for computing DM interaction rates with collective excitations based on ab initio calculations of material properties.
Language: Python - Size: 1.74 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
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
JuDFTteam/JuKKR
Full-potential Korringa-Kohn-Rostoker Green function code JuKKR: All-electron DFT (repo mirror)
Language: Fortran - Size: 224 MB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 6 - Forks: 2
Shyamdeokr/Bayesian_CO_oxidation
Bayesian correction to DFT energetics for CO oxidation microkinetics
Language: Python - Size: 4.21 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
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
GoranTomacruz/CIPHERCatLib
Catalyst Library for Material Discovery Studies, including Transition Metal and Transition Metal Derivatives. Materials are compiled from online open-source databases, as well as own calculations. A GUI is included for convenient input file generation. Please expect this to be updated regularly.
Language: Python - Size: 119 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 1 - Forks: 0
cp-paw/cp-paw
Main repository for the CP-PAW code
Language: Fortran - Size: 41 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 11 - Forks: 6
ShantanuDash/siesta-action
Use the latest stable release of Siesta and github action perform to small DFT calculations.
Size: 330 KB - Last synced at: 2 months ago - Pushed at: about 4 years ago - Stars: 5 - Forks: 2
krispy-kenay/vasp-analyzer
Small package to load `vasprun.xml` files and get the data in a format to perform analysis on the spin-splitting of antiferromagnetic materials.
Language: Python - Size: 191 KB - Last synced at: about 1 year ago - Pushed at: about 1 year ago - Stars: 0 - Forks: 0
HamletWantToCode/Readings
Realization of models from existing papers
Language: Python - Size: 2.86 MB - Last synced at: over 1 year ago - Pushed at: almost 6 years ago - Stars: 0 - Forks: 0
HamletWantToCode/PWsolver
Plane wave schrodinger equation solver
Language: Python - Size: 8.79 KB - Last synced at: over 1 year ago - Pushed at: almost 6 years ago - Stars: 2 - Forks: 0
ray-chew/modified_ch
Density functional theory (DFT) and self-consistent field theory (SCFT) simulation of diblock copolymers
Language: Jupyter Notebook - Size: 31.1 MB - Last synced at: 4 months ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
WMD-group/MacroDensity
Python package to analyse electron density & electrostatic potential grids
Language: Python - Size: 282 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 79 - Forks: 42
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
MarcusNoergaardWeng/CatalysisThesis
My thesis project on simulating catalysis on High-Entropy Alloys
Language: Jupyter Notebook - Size: 664 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
mtortora/chiralDFT
High-performance density functional theory for cholesteric liquid crystals
Language: C++ - Size: 19.6 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 1
pylada/pylada-light
A physics computational framework for python and ipython
Language: Python - Size: 6.28 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 38 - Forks: 22
aiidaplugins/aiida-wien2k
WIEN2k plug-in for AiiDA workflow management
Language: Python - Size: 947 KB - Last synced at: about 4 hours ago - Pushed at: over 1 year ago - Stars: 3 - Forks: 1
Mesbah-Lab-UCB/DFT-microkinetic
A Study on the Role of Electric Field in Low-Temperature Plasma Catalytic Ammonia Synthesis via Integrated Density Functional Theory and Microkinetic Modeling
Language: Fortran - Size: 53.4 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
tomi-cuentitas/Quantum-Information-and-Condensed-Matter-Notes
Welcome to my Quantum Information and Condensed Matter Notes repository! This collection of LaTeX notes encompasses a wide range of topics, including Quantum Information and Quantum Field Theory with applications to Condensed Matter Physics, and other Mathematical Topics
Language: TeX - Size: 26.3 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
tilaskabengele/BiCrystal
BiCrystal is a Python 3 program that builds incommensurate unit cells of bilayer materials.
Language: Python - Size: 455 KB - Last synced at: 7 months ago - Pushed at: over 1 year ago - Stars: 13 - Forks: 2
maxjr82/ws22-dashboard
Dashboard application to explore statistical features of the molecular datasets contained in the WS22 database.
Language: Python - Size: 18.6 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 1
f-fathurrahman/ffr-ElectronicStructure.jl
Electronic structure calculations using Julia
Language: Julia - Size: 8.02 MB - Last synced at: 3 months ago - Pushed at: over 3 years ago - Stars: 14 - Forks: 3
pwborthwick/kspy-lda 📦
Density Functional Theory Integration Grid and Local Density Approximation
Language: Python - Size: 198 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 2
pwborthwick/kspy-mgga 📦
Density Functional Theory Integration Grid and meta-Generalized Gradient Approximation
Language: Python - Size: 20.5 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 1
pwborthwick/kspy-gga 📦
Density Functional Theory - Generalized Gradient Approximation
Language: Python - Size: 22.5 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1
f-fathurrahman/ffr-LFDFT
An experimental codes to do electronic structure calculations using Lagrange basis functions.
Language: Fortran - Size: 40.8 MB - Last synced at: 4 months ago - Pushed at: almost 2 years ago - Stars: 5 - Forks: 4
profess-dev/profess-ad
PyTorch-based auto-differentiable orbital-free density functional theory package
Language: Python - Size: 673 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 10 - Forks: 1
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
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: 19 days ago - Pushed at: over 1 year ago - Stars: 17 - Forks: 12
dongjae-shin/Ab_initio_thermo_HgOx
Ab-initio thermodynamic approach for the stability of SCR catalysts with different VOx structures
Language: Jupyter Notebook - Size: 2.84 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
Mostafa-sh/SG15-ONCV-psp8
SG15 pseudopotentials in psp8 converted from the upf files
Size: 3.9 MB - Last synced at: over 1 year ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 2
moldis-group/qm9nmr
SI page for Revving up 13C NMR shielding predictions across chemical space: benchmarks for atoms-in-molecules kernel machine learning with new data for 134 kilo molecules
Language: SCSS - Size: 6.39 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1
moldis-group/bigQM7w
A high-quality dataset of ground-state properties and excited state spectra of 12880 molecules containing up to 7 atoms of CONF
Language: Python - Size: 171 MB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0
moldis-group/pople
Content for the site https://moldis-group.github.io/pople/
Language: Python - Size: 5.64 MB - Last synced at: over 1 year ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 4
twhughes/TD-DFT
Time-dependent density functional theory post-processing scripts for Quantum Espresso & ce-tddft output files
Language: Fortran - Size: 286 KB - Last synced at: 16 days ago - Pushed at: over 6 years ago - Stars: 7 - Forks: 3
hentt30/optimization-cli
Command line interface to optimize parameters in ab initio calculations made with VASP
Language: Python - Size: 31.3 KB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 0
jwa7/abFlow
A tool to calculate and visualise molecular orbitals using RHF and DFT, written in MATLAB.
Language: MATLAB - Size: 2.58 MB - Last synced at: 4 months ago - Pushed at: about 6 years ago - Stars: 2 - Forks: 1
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
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
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: almost 8 years ago - Stars: 21 - Forks: 10
SoumenChem/Chebyshev
Chebyshev propagator for RT-TDDFT module in NWChem
Language: Fortran - Size: 39.1 KB - Last synced at: over 1 year ago - Pushed at: about 4 years ago - Stars: 3 - Forks: 1
Pantha-Sarker/Nanogenerator
This repository contains several ground state Density Functional Theory (DFT) calculations within the framework of Quantum Espresso of various bi-layers of 2D Transition Metal Dichalcogenides as their potential use as nano energy generators along with their electronic structures and structural stability calculations.
Language: Shell - Size: 6.55 MB - Last synced at: over 1 year ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 1
Mostafa-sh/psp-converter
Pseudopotential converter from upf to psp8
Language: Python - Size: 13.7 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 8 - Forks: 0
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
efliks/pDynamo-mirror Fork of khinsen/pDynamo-mirror
Mirror of pDynamo computational chemistry library
Language: Python - Size: 16.2 MB - Last synced at: over 1 year ago - Pushed at: almost 6 years ago - Stars: 1 - Forks: 1
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
NabKh/VASP_OpticalP
The optical properties of 2D materials with the VASP code
Size: 1.95 KB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 1
FelipePicoli/Modelo-de-Hubbard---DFT
1D Hubbard Model diagonalization by DFT using BA-LDA
Language: Jupyter Notebook - Size: 74.2 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
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
vossgroup/CML
Machine-learned XC functionals developed by the Voss group
Language: Fortran - Size: 14.6 KB - Last synced at: almost 2 years ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0
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
gmsn-ita/minushalf
minushalf is a command line interface developed by the group of semiconductor materials and nanotechnology (GMSN) that aims to automate the DFT -1/2 method.
Language: Python - Size: 8 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 4 - Forks: 1
manassharma07/LK99
This repo provides the structure files of LK99 and related materials reported in the literature. Hopefully, it will be useful to Computational Material Scientists
Size: 22.5 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
baztastic/VASP
Some VASP scripts, adapted from other sources
Language: Python - Size: 3.91 KB - Last synced at: almost 2 years ago - Pushed at: almost 8 years ago - Stars: 0 - Forks: 1
real-space/.github
Profile of Real-Space DFT Developments at Jülich Supercomputing Centre
Size: 157 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0
nuclth/RDM
Code to output SDP file for use in RDM mechanics.
Language: Mathematica - Size: 664 KB - Last synced at: almost 2 years ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 0
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
pythonpanda2/AL4GAP_JCP
This repository provides documentation for running the Active Learning workflow for fitting Gaussian Approximation Potentials.
Language: Python - Size: 19.6 MB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 4 - Forks: 0
casus/atoMEC
Mirror of the atoMEC repository. Please do not post issues or pull requests here. Use https://github.com/atomec-project/atoMEC instead.
Language: Python - Size: 7.12 MB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 1 - Forks: 1
NabKh/DFT_Python-Tools
Density functional theory: Quantum Espresso & Projected Electronic Band Structure
Language: Python - Size: 22.3 MB - Last synced at: almost 2 years ago - Pushed at: over 4 years ago - Stars: 2 - Forks: 0