patherlkd/DFT-polymer-colloid

Density Functional Theory Code for a polymer film + colloids

Language: C++ - Size: 153 KB - Last synced at: almost 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0

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

vasilsaroka/QEskillbox

Automate Quantum Espresso routines

Language: Python - Size: 92.8 KB - Last synced at: almost 2 years ago - Pushed at: almost 2 years ago - Stars: 0 - Forks: 0

SMTG-Bham/aiida-user-addons

Additonal code and plugins for working with AiiDA. VASP workflows for batteries and more.

Language: Python - Size: 20 MB - Last synced at: over 1 year ago - Pushed at: over 1 year ago - Stars: 2 - Forks: 1

elvissoares/PyDFTlj

An python script implementation to solve classical Density Functional Theory for Lennard-Jones fluids on 1D and 3D geometries

Language: Python - Size: 243 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 4 - Forks: 1

mdavezac/LibXC.jl 📦

Julia wrapper for libxc

Language: Julia - Size: 229 KB - Last synced at: 3 months ago - Pushed at: about 7 years ago - Stars: 1 - Forks: 0

aplowman/castep-parse

Input file writers and output file readers for the density functional theory code CASTEP.

Language: Python - Size: 3.7 MB - Last synced at: 12 days ago - Pushed at: about 3 years ago - Stars: 7 - Forks: 4

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

mdavezac/DFTShims.jl 📦

Hartree units and DFT quantities for easy multi-dispatch

Language: Julia - Size: 49.8 KB - Last synced at: 3 months ago - Pushed at: almost 7 years ago - Stars: 3 - Forks: 2

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

siesta-project/flos

Interfacing SIESTA to Lua scripts using the flook code

Language: Lua - Size: 264 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 6 - Forks: 4

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

schuberm/jldft

Language: Julia - Size: 141 KB - Last synced at: over 2 years ago - Pushed at: about 11 years ago - Stars: 1 - Forks: 0

mfherbst/asedftk 📦

ASE-compatible calculator for DFTK

Language: Julia - Size: 143 KB - Last synced at: 1 day ago - Pushed at: over 3 years ago - Stars: 2 - Forks: 0

vitelot/DiracAtom

Solve Dirac equation for the electrons in an isolated atom

Language: C - Size: 300 KB - Last synced at: over 1 year ago - Pushed at: almost 4 years ago - Stars: 0 - Forks: 0

pedersor/cond_prob_dft

conditional probability density functional theory with examples

Language: Python - Size: 1.61 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

hpjeonGIT/PWPP

Plane Wave basis DFT using GTH PseudoPotential

Language: C++ - Size: 178 KB - Last synced at: over 2 years ago - Pushed at: over 9 years ago - Stars: 1 - Forks: 0

pedersor/DFT_1d

A library for 1-dimensional density functional theory (DFT) calculations and analysis.

Language: Python - Size: 15.7 MB - Last synced at: about 2 years ago - Pushed at: about 2 years ago - Stars: 5 - Forks: 3

real-space/juRS 📦

Real-space grid Density Functional Theory for large systems

Language: Fortran - Size: 4.42 MB - Last synced at: over 2 years ago - Pushed at: about 4 years ago - Stars: 4 - Forks: 2

AgungDanuWijaya/KAKTUS

KAKTUS : Java Neural Network Density Functional Theory for Molecule

Language: Java - Size: 8.31 MB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

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

sufyanshk/scripts

VASP structure relaxations bash and gnuplot scripts.

Language: Shell - Size: 43.9 KB - Last synced at: about 2 years ago - Pushed at: over 2 years ago - Stars: 5 - Forks: 2

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

jarvist/NWCHEM-examples

YOU ARE IN A MAZE OF TWISTY LITTLE FORTRAN-FLAGS, ALL ALIKE.

Language: Shell - Size: 122 KB - Last synced at: 3 months ago - Pushed at: almost 9 years ago - Stars: 2 - Forks: 2

ferchault/APDFT

APDFT calculates quantumchemical results for many molecules at once.

Language: Jupyter Notebook - Size: 139 MB - Last synced at: about 1 month ago - Pushed at: almost 2 years ago - Stars: 14 - 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

rsfem/rsfem

rsFEM is a software suite for aspherical atomic calculations based on a hybrid Finite Element (radial) / Multipole Expansion (spherical) discretization.

Language: MATLAB - Size: 97.7 KB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

DannyVanpoucke/HIVE4-tools

Post-processing tool-set for ab-intio calculations using VASP.

Size: 574 KB - Last synced at: over 1 year ago - Pushed at: over 2 years ago - Stars: 3 - Forks: 1

AgungDanuWijaya/jDFT

jDFT: JAVA Density Functional Theory For Solid

Language: Java - Size: 15.6 MB - Last synced at: over 2 years ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 0

elvissoares/PyFMT

A python implementation of the Fundamental Measure Theory for hard-sphere mixture in classical Density Functional Theory

Language: Python - Size: 573 KB - Last synced at: over 2 years ago - Pushed at: almost 3 years ago - Stars: 1 - Forks: 0

seatonullberg/cmstk

Computational Materials Science Tool Kit

Language: Python - Size: 921 KB - Last synced at: 3 months ago - Pushed at: over 5 years ago - Stars: 2 - Forks: 0

cndaqiang/ONCVPSP_LDA Fork of pipidog/ONCVPSP

Optimized Norm-Conserving Vanderbilt Pseudopotential for Quantum Espresso in UPF format

Language: Python - Size: 116 MB - Last synced at: over 2 years ago - Pushed at: about 3 years ago - Stars: 1 - Forks: 2

romz-pl/kohn-sham-atom

Solves nonlinear Kohn-Sham equation for the neutral atom

Language: C++ - Size: 19 MB - Last synced at: about 1 year ago - Pushed at: over 2 years ago - Stars: 1 - Forks: 0

elvissoares/PyDFTele

The Density Functional Theory for Electrolyte Solutions

Language: Python - Size: 9.74 MB - Last synced at: over 2 years ago - Pushed at: almost 3 years ago - Stars: 4 - Forks: 2

coherent17/physical_modeling_DFT

using Matlab to simulate the graphene energy band with approximation tight binding calculation

Language: MATLAB - Size: 22.5 KB - Last synced at: over 2 years ago - Pushed at: over 4 years ago - Stars: 1 - Forks: 0

lauragranmar/SolvationEnergies-NSAlloys-vdW

Python and Shell scripts related to the plots on the manuscript- Influence of Van der Waals Interactions on the Solvation Energies of Adsorbates at Pt-Based Electrocatalysts"

Language: Python - Size: 131 MB - Last synced at: about 2 years ago - Pushed at: almost 3 years ago - Stars: 0 - Forks: 0

AntiPhoton47/quantum-chem

A Python program that computes the electronic densities and binding energies for isolated neutral atoms from an orbital-free density functional scheme based on polymer self-consistent field theory.

Language: Python - Size: 751 KB - Last synced at: 8 months ago - Pushed at: about 2 years ago - Stars: 0 - Forks: 0

pfloos/TCCM_LTTC_2022

Hartree-Fock and density-functional courses of the 2022 TCCM winter school LTTC

Language: Fortran - Size: 12.3 MB - Last synced at: over 2 years ago - Pushed at: over 3 years ago - Stars: 4 - Forks: 2

jarvist/O3DFT.jl

Orbital free density functional theory. Ain't no Kohn-Sham orbitals here.

Language: Julia - Size: 11.7 KB - Last synced at: 3 months ago - Pushed at: over 7 years ago - Stars: 4 - Forks: 2

MineralsCloud/EPAW

A code for evolutionary optimization of PAW datasets especially for high-pressure applications

Language: Fortran - Size: 76.2 KB - Last synced at: 2 months ago - Pushed at: almost 2 years ago - Stars: 5 - Forks: 2

loevlie/cp2k_helper

A package to help accelerate working with cp2k (the quantum chem. and solid state physics software package).

Language: Python - Size: 41 KB - Last synced at: 14 days ago - Pushed at: over 2 years ago - Stars: 0 - Forks: 1

hanfengzhai/MSE5720-HW

Homework files & data for Computational Materials Sciences (MSE 5720).

Language: PostScript - Size: 54.4 MB - Last synced at: over 2 years ago - Pushed at: about 3 years ago - Stars: 0 - Forks: 0

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

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: over 5 years ago - Stars: 10 - Forks: 4

pulkin/dfttools

A python library to parse, operate and present datasets generated by density functional theory codes

Language: Python - Size: 5.96 MB - Last synced at: 8 days ago - Pushed at: about 3 years ago - Stars: 4 - Forks: 6

QChASM/AaronJr

A command line interface for generating flexible computational quantum chemistry workflows, submitting jobs to HPC queueing systems, monitoring job progress, automatically resolving errors, and collecting results.

Language: Python - Size: 3.92 MB - Last synced at: over 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 0

jarvist/polaron-lambda

Inner-sphere polaron reorgnisation energy (Lambda) from a 4-point calculation; with Gaussian

Language: Shell - Size: 5.86 KB - Last synced at: 3 months ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

madvid/PhD_influence_HCN_V_defect_solubility_diffusion_O_in_Ni

Part of my work realized during the years as a PhD student. I was in the team MEMO of the CIRIMAT lab in Toulouse. I study via a multi-scale approach the influence influence of H, C, N impurities and point defects on the solubility and diffusion of the oxygen in the nickel (fcc phase). My works was under the supervision of Damien Connétable and Daniel Monceau.

Size: 97.1 MB - Last synced at: over 1 year ago - Pushed at: over 3 years ago - Stars: 1 - Forks: 0

raihanm90/SiesLab

MATLAB toolbox to read Siesta, a Density Functional Theory (DFT) calculation platform, generated files.

Language: MATLAB - Size: 13.7 KB - Last synced at: over 2 years ago - Pushed at: over 3 years ago - Stars: 0 - Forks: 1

lmmentel/vconstr

A suite of programs for reconstructing the exact Kohn-Sham potentials based on accurate densities.

Language: Fortran - Size: 6.97 MB - Last synced at: 2 months ago - Pushed at: almost 4 years ago - Stars: 1 - Forks: 0

mukkelian/Shifter

If you want to shift the whole lattice system into any direction or want to put the complex molecule into the defined crystal box without distorting the system ( defined in terms of lattice parameters a,b,c) for any Density Functional theory (DFT) calculation or want to make slab by providing defined vacuum then this will be very useful. This program can read the input file named as 'a.xyz' and give the output file named as 'b.xyz'. Just follow the instructions given on the screen.

Language: Fortran - Size: 16.6 KB - Last synced at: about 2 years ago - Pushed at: almost 4 years ago - Stars: 2 - Forks: 0

ElsevierSoftwareX/SOFTX_2020_221 Fork of SPARC-X/SPARC

Simulation Package for Ab-initio Real-space Calculations. To cite this Original Software Publication: https://www.sciencedirect.com/science/article/pii/S2352711021000546

Size: 6.74 MB - Last synced at: over 2 years ago - Pushed at: about 4 years ago - Stars: 0 - Forks: 0

jonaslb/psiesta

Python bindings for "Siesta as a subroutine" DFT

Language: Python - Size: 83 KB - Last synced at: 6 months ago - Pushed at: 6 months ago - Stars: 2 - Forks: 2

burcgokden/CoulGAT-Graph-Attention-Interpretability

Implementation of CoulGAT framework and screened Coulomb attention mechanism.

Language: Python - Size: 23.4 KB - Last synced at: 3 months ago - Pushed at: over 4 years ago - Stars: 4 - Forks: 2

PhasesResearchLab/prlworkflows

High-throughput workflows and scripts for the Phases Research Lab with atomate

Language: Python - Size: 208 KB - Last synced at: over 2 years ago - Pushed at: almost 7 years ago - Stars: 3 - Forks: 3

berquist/nimtinydft

An implementation of https://github.com/theochem/tinydft in Nim

Language: Nim - Size: 6.84 KB - Last synced at: 1 day ago - Pushed at: about 5 years ago - Stars: 1 - Forks: 0

darnoceloc/jdftx Fork of shankar1729/jdftx

JDFTx: software for joint density functional theory

Language: C++ - Size: 74.3 MB - Last synced at: over 2 years ago - Pushed at: about 6 years ago - Stars: 0 - Forks: 0

eugnsp/vasp_ldos

Depth-resolved density of states plot for VASP

Language: C++ - Size: 25.3 MB - Last synced at: about 2 years ago - Pushed at: over 5 years ago - Stars: 1 - Forks: 3

cennanaradipa/VASP Fork of ryyesterday/VASP

Post-processing scripts for VASP output files, with focus on gnuplot formats

Language: Python - Size: 595 KB - Last synced at: 5 months ago - Pushed at: over 7 years ago - Stars: 0 - Forks: 0

dceresoli/q-e-d-c

My own devel version of Quantum-Espresso

Language: Fortran - Size: 528 MB - Last synced at: over 2 years ago - Pushed at: over 4 years ago - Stars: 0 - Forks: 0

jkglasbrenner/electronic-structure-visualization-demo

Demonstration of a simple data visualization dashboard for electronic structure data in a Jupyter notebook.

Language: Python - Size: 1.28 MB - Last synced at: over 2 years ago - Pushed at: over 6 years ago - Stars: 0 - Forks: 1

ntuhpc/isc17-minidft

ISC17 SCC application (coding challenge) - miniDFT

Language: Fortran - Size: 1.03 MB - Last synced at: over 1 year ago - Pushed at: about 8 years ago - Stars: 2 - Forks: 1

torinfs/MatSCF

A proof of concept restricted Hartree-Fock and DFT software for quantum chemistry

Language: Matlab - Size: 4.95 MB - Last synced at: over 2 years ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 1

WMD-group/CZTS-model

Thermodynamic modelling of Cu2ZnSnS4 (CZTS) phase equilibria

Language: Python - Size: 1.01 MB - Last synced at: over 1 year ago - Pushed at: almost 9 years ago - Stars: 3 - Forks: 7

garciparedes/probability-marginal-distribution-2d-vector

Language: TeX - Size: 264 KB - Last synced at: 21 days ago - Pushed at: over 7 years ago - Stars: 1 - Forks: 0