gitlab.com topics: DFT
roncofaber/pymbxas
PyMBXAS: Python-based Many-Body X-ray Absorption Spectroscopy
Last synced at: 18 days ago - Stars: 2 - Forks: 0
lch_interfaces/dockonsurf
Automatization for adsorbing molecules on surfaces and screening the different adsorption modes and molecular configurations.
Last synced at: 13 days ago - Stars: 7 - Forks: 2
npneq/inq
Library for TDDFT numerical simulations on HPC and GPUs
Last synced at: 2 months ago - Stars: 23 - Forks: 19
wangenau/simpledft
A simple plane wave density functional theory Python code.
Last synced at: 9 months ago - Stars: 2 - Forks: 0
esp42/sage/eminus
A plane wave density functional theory code.
Last synced at: almost 2 years ago - Stars: 3 - Forks: 0
esp42/sage/simpledft_pages
Comparison pages for the SimpleDFT code family.
Last synced at: almost 2 years ago - Stars: 3 - Forks: 0
wangenau/simpledft_pages
Comparison pages for the SimpleDFT code family.
Last synced at: almost 2 years ago - Stars: 0 - Forks: 0
esp42/sage/simpledft.jl
A simple plane wave density functional theory Julia code.
Last synced at: almost 2 years ago - Stars: 3 - Forks: 0
wangenau/simpledft.jl
A simple plane wave density functional theory Julia code.
Last synced at: almost 2 years ago - Stars: 1 - Forks: 2
cest-group/aimsChain-py3
A package for finding minimum energy path and transition state, for FHI-aims (https://fhi-aims.org/): This project aims to provide an all-in-one package for various flavours of the chain of states methods for finding the minimum energy path(MEP). Currently the nudged elastic band method (NEB), the string method, and the growing string method are included. Originally developed by Yingyu Yao ( https://github.com/yingyuyao/aimsChain )
Last synced at: almost 2 years ago - Stars: 0 - Forks: 1
wangenau/variational_mesh
Optimize meshes for quantum chemistry calculations.
Last synced at: 19 days ago - Stars: 1 - Forks: 1
wangenau/bond_formation_supplementary
Supplementary material to the Diels-Alder reaction bond perception manuscript.
Last synced at: about 2 years ago - Stars: 1 - Forks: 1
iciq-tcc/nlopez-group/pymkm_clean
Python package for microkinetic modeling of heterogeneous catalytic processes. It provides functionalities for dealing with both thermal and electro-catalytic systems.
Last synced at: about 2 years ago - Stars: 0 - Forks: 1
germs-dev/dft
Exploring Discrete Fourier Transforms in C++23, see rendered output: https://dft.germs.dev/
Last synced at: about 2 years ago - Stars: 0 - Forks: 1
praguelab/shuo2019_work1
Files to reproduce the simulation contained in the Paper: "Control of spintronic and electronic properties of bimetallic and vacancy-ordered vanadium carbide MXenes via surface functionalization" - PCCP - RSC
Last synced at: over 2 years ago - Stars: 0 - Forks: 0
DeqiTang/pymatflow
providing automated workflow for materials simulation like electronic structure, md, fem.
Last synced at: 23 days ago - Stars: 3 - Forks: 1
chliu2018/gta_x
GPAW Tutorial with ASE, for surface catalysis and X-ray spectroscopy calculations.
Last synced at: over 2 years ago - Stars: 0 - Forks: 0
