GitHub topics: density-functional-theory
dftfeDevelopers/dftfe
DFT-FE: Real-space DFT calculations using Finite Elements
Language: C++ - Size: 89.9 MB - Last synced at: about 15 hours ago - Pushed at: about 16 hours ago - Stars: 139 - Forks: 41
PhasesResearchLab/dfttk
DFTTK is a Python package for automating VASP workflows and storing results in MongoDB.
Language: Python - Size: 1.05 GB - Last synced at: about 21 hours ago - Pushed at: about 22 hours ago - Stars: 8 - Forks: 3
pasqal-io/qex
JAX-based differentiable Kohn-Sham Density Functional Theory implementation for training quantum(-enhanced) neural exchange-correlation functionals.
Language: Jupyter Notebook - Size: 6.59 MB - Last synced at: about 7 hours ago - Pushed at: about 8 hours ago - Stars: 4 - Forks: 2
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: 3.07 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 17 - Forks: 13
dftbplus/dftbplus
DFTB+ general package for performing fast atomistic simulations
Language: Fortran - Size: 29.5 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 370 - Forks: 170
feos-org/feos
FeOs - A Framework for Equations of State and Classical Density Functional Theory
Language: Rust - Size: 81.7 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 147 - Forks: 29
JuliaMolSim/DFTK.jl
Density-functional toolkit
Language: Julia - Size: 90.6 MB - Last synced at: 5 days ago - Pushed at: 5 days ago - Stars: 479 - Forks: 93
Dmanuell/Quantum-DFT-Benchmarking
# Quantum-DFT-BenchmarkingThis repository offers DFT calculations that benchmark quantum algorithms, focusing on the thio-Michael addition mechanism in CDK12 inhibitors. Explore our findings and contribute to advancing quantum computing in molecular simulations! 🧬🌌
Language: Shell - Size: 474 KB - Last synced at: 6 days ago - Pushed at: 6 days ago - Stars: 0 - Forks: 0
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: 150 MB - Last synced at: 6 days ago - Pushed at: 7 days ago - Stars: 200 - Forks: 142
SPARC-X/SPARC
Simulation Package for Ab-initio Real-space Calculations
Language: C - Size: 54.5 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 80 - Forks: 39
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: 8 days ago - Pushed at: 8 days ago - Stars: 53 - Forks: 18
Amadeus-System/Amadeus-System
Size: 78.1 KB - Last synced at: 10 days ago - Pushed at: 10 days ago - Stars: 0 - Forks: 0
ifilot/pydft
Python-based localized-orbital Density Functional Theory code for educational purposes.
Language: Python - Size: 6.52 MB - Last synced at: 9 days ago - Pushed at: 5 months ago - Stars: 8 - Forks: 1
abinit/abipy
Open-source library for analyzing the results produced by ABINIT
Language: Python - Size: 430 MB - Last synced at: 8 days ago - Pushed at: 8 days ago - Stars: 121 - Forks: 103
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
molmd/mispr
A software for automating materials science computations
Language: Python - Size: 11.7 MB - Last synced at: 14 days ago - Pushed at: 14 days ago - Stars: 30 - Forks: 7
QChASM/AaronTools.py
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Language: Python - Size: 8.19 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 49 - Forks: 8
real-space/AngstromCube
A parallel and GPU-accelerated Code for Real-Space All-Electron Linear-Scaling Density Functional Theory
Language: C++ - Size: 33.2 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 7 - Forks: 2
danielpozsar/grogupy
Python package calculating relativistic magnetic interactions for the generalised Heisenberg model.
Language: Python - Size: 54.6 MB - Last synced at: 15 days ago - Pushed at: 15 days ago - Stars: 0 - Forks: 1
JuDFTteam/best-of-atomistic-machine-learning
🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.
Size: 6.11 MB - Last synced at: 13 days ago - Pushed at: 13 days ago - Stars: 503 - Forks: 43
jxxcr/mdkits
kits for md or dft
Language: Python - Size: 156 KB - Last synced at: 2 days ago - Pushed at: 16 days ago - Stars: 2 - Forks: 0
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: 16 days ago - Pushed at: 16 days ago - Stars: 70 - Forks: 11
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: 17 days ago - Pushed at: 17 days ago - Stars: 206 - Forks: 62
riajobanputra/Quantum-DFT-Benchmarking
Quantum-classical DFT benchmarking for covalent bond formation in CDK12 inhibitor mechanisms
Size: 0 Bytes - Last synced at: 17 days ago - Pushed at: 17 days ago - Stars: 0 - Forks: 0
pranabdas/openmx
Density Functional Theory calculation using OpenMX.
Language: Jupyter Notebook - Size: 8.66 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 8 - Forks: 2
pranabdas/espresso
Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.
Language: Jupyter Notebook - Size: 55.2 MB - Last synced at: 19 days ago - Pushed at: 19 days ago - Stars: 135 - Forks: 48
ifilot/pypwdft
Python-based plane wave density functional theory code for educational purposes
Language: Python - Size: 11.1 MB - Last synced at: 8 days ago - Pushed at: 3 months ago - Stars: 29 - Forks: 1
WSU-Carbon-Lab/dft-learn
Machine Learning from DFT calculations on organic molecules.
Language: Jupyter Notebook - Size: 40.9 MB - Last synced at: 11 days ago - Pushed at: 17 days ago - Stars: 0 - Forks: 0
tangzhao20/dftscr
A suite of Python scripts for postprocessing DFT calculations.
Language: Python - Size: 359 KB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 2 - Forks: 0
sail-sg/jrystal
A JAX-based Differentiable Density Functional Theory Framework for Materials
Language: Python - Size: 6.07 MB - Last synced at: 3 days ago - Pushed at: 3 days ago - Stars: 15 - Forks: 2
huangli712/Zen
A modern DFT + DMFT computation framework
Language: Julia - Size: 104 MB - Last synced at: 20 days ago - Pushed at: 20 days ago - Stars: 6 - Forks: 1
Exabyte-io/esse
JSON schemas and examples representing structural data, characteristic properties, modeling workflows and related data about materials standardizing the diverse landscape of information
Language: Python - Size: 10.7 MB - Last synced at: 12 days ago - Pushed at: 12 days ago - Stars: 7 - Forks: 4
Theozeud/AtomicKohnSham
Solver to compute the groundstate of atoms and ions formulated in the Extended-Kohn-Sham framework
Language: Julia - Size: 15.8 MB - Last synced at: 10 days ago - Pushed at: 22 days ago - Stars: 2 - Forks: 0
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: 23 days ago - Pushed at: 23 days ago - Stars: 90 - Forks: 28
wangenau/eminus
Pythonic electronic structure theory.
Language: Python - Size: 127 MB - Last synced at: 23 days ago - Pushed at: 23 days ago - Stars: 17 - Forks: 6
x2dhf/x2dhf
Two-Dimensional Finite Difference Hartree-Fock Program
Language: Fortran - Size: 141 MB - Last synced at: 4 days ago - Pushed at: 4 months ago - Stars: 15 - Forks: 11
MRChemSoft/mrchem
MultiResolution Chemistry
Language: C++ - Size: 86.1 MB - Last synced at: 9 days ago - Pushed at: about 2 months ago - Stars: 33 - Forks: 24
pfloos/QuAcK
QuAcK: a software for emerging quantum electronic structure methods
Language: Fortran - Size: 20.6 MB - Last synced at: 25 days ago - Pushed at: 25 days ago - Stars: 24 - Forks: 10
symmy596/SurfinPy
Thermodynamic Phase Diagram Generator
Language: Python - Size: 24.2 MB - Last synced at: 10 days ago - Pushed at: over 3 years ago - Stars: 54 - Forks: 20
huangli712/ZenCore
Core library for the Zen computation framework
Language: Julia - Size: 1.77 MB - Last synced at: 8 days ago - Pushed at: about 1 month ago - Stars: 3 - Forks: 0
huangli712/ZenTests
Tests for the Zen computation framework
Language: Shell - Size: 26.4 KB - Last synced at: 26 days ago - Pushed at: 26 days ago - Stars: 0 - Forks: 0
nhew1994/pyzentropy-old
Zentropy: multiscale entropy approach
Language: Python - Size: 4.52 MB - Last synced at: 20 days ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 1
paolodeangelis/Enhancing_ReaxFF_DFT_database
Database used for retraining the ReaxFF force field for the inorganic compound LiF.
Language: Jupyter Notebook - Size: 3.48 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 5 - Forks: 1
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: 24 days ago - Pushed at: over 1 year ago - Stars: 62 - Forks: 15
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: 23 days ago - Pushed at: 3 months ago - Stars: 22 - Forks: 10
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
electronic-structure/SIRIUS
Domain specific library for electronic structure calculations
Language: C++ - Size: 83 MB - Last synced at: 6 days ago - Pushed at: 28 days ago - Stars: 144 - Forks: 44
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: 10 days ago - Pushed at: about 5 years ago - Stars: 13 - Forks: 12
dceresoli/qe-gipaw
QE-GIPAW for Quantum-Espresso (official repository)
Language: Fortran - Size: 6.71 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 35 - Forks: 11
nwchemgit/nwchem
NWChem: Open Source High-Performance Computational Chemistry
Language: Fortran - Size: 341 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 542 - Forks: 172
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: about 1 month ago - Pushed at: about 1 month ago - Stars: 28 - Forks: 6
merzlab/QUICK
QUICK: A GPU-enabled ab intio quantum chemistry software package
Language: C - Size: 162 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 173 - Forks: 47
wolearyc/ramannoodle
Efficiently compute off-resonance Raman spectra from first principles calculations (e.g. VASP) using polynomial models and machine learning..
Language: Python - Size: 11 MB - Last synced at: 21 days ago - Pushed at: 23 days ago - Stars: 8 - Forks: 3
microsoft/LightAIMD
A lightweight ab initio molecular dynamics simulation program
Language: C - Size: 342 KB - Last synced at: 6 days ago - Pushed at: about 1 year ago - Stars: 43 - Forks: 10
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
huangli712/ZenTools
Auxiliary tools for the Zen computation framework
Language: Julia - Size: 526 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0
huangli712/ZenGui
A general-purpose graphic user interface for ab initio dynamical mean-field theory codes
Language: Julia - Size: 29.3 MB - Last synced at: 1 day ago - Pushed at: about 1 month ago - Stars: 1 - Forks: 0
huangli712/Dyson
Dyson's equation solver for the Zen computation framework
Language: Fortran - Size: 376 KB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 0 - Forks: 0
HySonLab/EquiHGNN
Rotationally Equivariant Hypergraph Neural Networks (EquiHGNN)
Language: Python - Size: 18 MB - Last synced at: about 1 month ago - Pushed at: about 1 month ago - Stars: 6 - Forks: 0
huangli712/ZenDocs
Documentation for the Zen computation framework
Size: 385 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 0 - Forks: 0
bdroidd/investigating-LK99-claims-w.TDA
A repository for a corresponding study that investigates the structure of the LK-99 material using topological data analysis techniques to challenge superconductivity claims.
Language: Jupyter Notebook - Size: 228 KB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 1 - Forks: 0
valence-labs/mess
MESS: Modern Electronic Structure Simulations
Language: Python - Size: 2.17 MB - Last synced at: 19 days ago - Pushed at: 3 months ago - Stars: 30 - Forks: 2
pipidog/DFTtoolbox
A toolbox for quickly build inputs and analyze results of DFT codes
Language: Python - Size: 21 MB - Last synced at: 9 days ago - Pushed at: almost 2 years ago - Stars: 43 - Forks: 20
pnnl/isicle
In silico chemical library engine for high-accuracy chemical property prediction
Language: Python - Size: 19.9 MB - Last synced at: about 1 month ago - Pushed at: about 2 months ago - Stars: 60 - Forks: 20
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 2 months ago - Pushed at: over 1 year ago - Stars: 100 - Forks: 8
Exabyte-io/express
ExPrESS: Exabyte Property Extractor, Sourcer, Serializer. A python package allowing to extract and standardize materials data from native format for physics-based simulation engines.
Language: Python - Size: 1.26 MB - Last synced at: about 2 months ago - Pushed at: about 2 months ago - Stars: 3 - Forks: 2
f-fathurrahman/PWDFT.jl
Plane wave density functional theory using Julia programming language
Language: Julia - Size: 55.1 MB - Last synced at: about 1 month ago - Pushed at: 2 months ago - Stars: 118 - Forks: 23
azadoks/PseudoPotentialIO.jl
Support for reading and using pseudopotentials in Julia
Language: Julia - Size: 857 KB - Last synced at: 26 days ago - Pushed at: about 1 year ago - Stars: 8 - Forks: 4
ltalirz/dftpicker
Pick the most accurate DFT code for your chemical system
Language: JavaScript - Size: 248 KB - Last synced at: about 2 months ago - Pushed at: 2 months ago - Stars: 2 - Forks: 0
manassharma07/RIPER-Tools-for-TURBOMOLE
A streamlit web app to help you with setting up DFT calculations for the RIPER module of TURBOMOLE and to analyze the results
Language: Python - Size: 3.12 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 4 - Forks: 2
JuDFTteam/FLEUR
Full-potential Linearized Augmented Plane Wave code FLEUR: All-electron DFT (repo mirror)
Language: Fortran - Size: 72.6 MB - Last synced at: 2 days ago - Pushed at: 2 days ago - Stars: 13 - Forks: 2
SiddharthPandey23/sparc
Official codebase of SpaRC
Size: 449 KB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0
anthonyrtw/LevyLieb_VQE
Calculation of the ground state energy of a Hubbard dimer using the Levy-Lieb density functional.
Language: Jupyter Notebook - Size: 2.37 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 0 - Forks: 0
PARSEC-real-space-code/PARSEC
A real-space electronic structure code
Language: Fortran - Size: 4.94 MB - Last synced at: 2 months ago - Pushed at: 2 months ago - Stars: 2 - Forks: 4
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: 28 days ago - Pushed at: 2 months ago - Stars: 14 - Forks: 8
mzjb/DeepH-pack
Deep neural networks for density functional theory Hamiltonian.
Language: Python - Size: 622 KB - Last synced at: about 2 months ago - Pushed at: 9 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
wavefunction91/IntegratorXX
Reusable DFT Grids for the Masses
Language: C++ - Size: 12.6 MB - Last synced at: 3 months ago - Pushed at: over 1 year ago - Stars: 16 - Forks: 10
AIRI-Institute/nablaDFT
nablaDFT: Large-Scale Conformational Energy and Hamiltonian Prediction benchmark and dataset
Language: Python - Size: 67.1 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 202 - Forks: 22
QC-Edu/IntroQM
Introduction to Quantum Mechanics for Chemists
Language: HTML - Size: 530 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 37 - Forks: 4
orest-d/p4vasp
p4vasp, the VASP Visualization Tool
Language: C++ - Size: 5.24 MB - Last synced at: 3 months ago - Pushed at: about 3 years ago - Stars: 141 - Forks: 68
JuliaMolSim/Libxc.jl
Julia bindings to the libxc library for exchange-correlation functionals
Language: Julia - Size: 108 KB - Last synced at: 22 days ago - Pushed at: 3 months ago - Stars: 22 - Forks: 7
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
ajz34/dh
A trial to implement doubly-hybrid interface to PySCF
Language: Python - Size: 307 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 6 - Forks: 2
sail-sg/jax_xc
Exchange correlation functionals translated from libxc to jax
Language: Python - Size: 665 KB - Last synced at: 16 days ago - Pushed at: 3 months ago - Stars: 45 - Forks: 2
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
Peppone98/Quantum_MD_H2
Computational Physics exam @ Unitn. The repository contains a C++ code for the quantum molecular dynamics of the hydrogen molecule. The code can be found in the folder CODE, while a discussion of the outputs and the algorithms employed can be found in the REPORT folder.
Language: C++ - Size: 17 MB - Last synced at: about 1 month ago - Pushed at: over 1 year ago - Stars: 0 - Forks: 0
phatdatnguyen/psi4-webui
A web UI app for Psi4 calculations
Language: Python - Size: 599 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 1 - Forks: 0
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
abinit/abitutorials
Abinit tutorials based on AbiPy
Language: Jupyter Notebook - Size: 62.9 MB - Last synced at: 3 months ago - Pushed at: about 3 years ago - Stars: 17 - Forks: 15
chenggoj/iGAM-MSI
iGAM-MSI is a repository containing code and trained machine learning models for studying Metal-Support Interactions (MSI) using Interpretable Generalized Additive Models (iGAM). This project leverages the power of iGAM to provide accurate and explainable predictions in materials science. The published work DOI associated with the codes is:
Language: Jupyter Notebook - Size: 305 MB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 1 - Forks: 0
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
pablogila/ThotPy 📦
Python package for easy text edition, with a focus in ab-initio codes.
Language: Python - Size: 1.71 MB - Last synced at: 2 months ago - Pushed at: 6 months ago - Stars: 3 - Forks: 0
pablogila/CrystalReader 📦
CrystalReader is a program to read and extract data from .castep, .cif and .phonon files, with the potential to be reused to read any kind of data files.
Language: Python - Size: 297 KB - Last synced at: 2 months ago - Pushed at: 6 months ago - Stars: 1 - Forks: 0
Mengen-W/pysurf
Python code to generate surface phase diagrams
Language: Python - Size: 442 KB - Last synced at: 3 months ago - Pushed at: 3 months ago - Stars: 0 - Forks: 1
Exabyte-io/exabyte-benchmarks-suite
Command-line tool for benchmarking HPC hardware performance
Language: Python - Size: 82 KB - Last synced at: 3 months ago - Pushed at: about 2 years ago - Stars: 4 - Forks: 3
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: 7 days ago - Pushed at: 7 days ago - Stars: 24 - Forks: 12
EgorcaA/QEView
Tool to help you analyze and visualize the results from Quantum Espresso (Band structure BS, DOS, pDOS) and Wannier90
Language: Jupyter Notebook - Size: 29.2 MB - Last synced at: 15 days ago - Pushed at: 4 months ago - Stars: 2 - Forks: 0
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
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
