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20240522_GROMACS_introduction-fromepcced Public
Forked from EPCCed/20220421_GROMACS_introductionIntroductory GROMACS course on ARCHER2
HTML Other UpdatedJun 27, 2024 -
yt203y.github.io Public
Forked from academicpages/academicpages.github.ioGithub Pages template for academic personal websites, forked from mmistakes/minimal-mistakes
JavaScript MIT License UpdatedOct 2, 2023 -
pymatgen Public
Forked from materialsproject/pymatgenPython Materials Genomics (pymatgen) is a robust materials analysis code that defines classes for structures and molecules with support for many electronic structure codes. It powers the Materials …
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RASPA2 Public
Forked from iRASPA/RASPA2Classical molecular simulation code
C Other UpdatedJul 2, 2023 -
turbomoleio Public
Forked from Matgenix/turbomoleioTurbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
Python GNU General Public License v3.0 UpdatedJun 13, 2023 -
DFT-VASP Public
Forked from KIT-Workflows/DFT-VASPThis WaNo performs the DFT calculation using Vasp code. In this WaNo, the POTCAR might be automatically generated after reading the POSCAR file.
Python Other UpdatedJan 24, 2023 -
ml_molsim Public
Forked from kjappelbaum/ml_molsimMachine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
Jupyter Notebook MIT License UpdatedJan 17, 2023 -
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p4vasp Public
Forked from orest-d/p4vaspp4vasp, the VASP Visualization Tool
C++ GNU General Public License v2.0 UpdatedMay 21, 2022 -
pyQRC Public
Forked from patonlab/pyQRCQuick Reaction Coordinate using Python
Python MIT License UpdatedFeb 7, 2022 -
Intro-to-Machine-Learning-in-Chemistry Public
Forked from ML4chemArg/Intro-to-Machine-Learning-in-ChemistryJupyter Notebook UpdatedJan 19, 2022 -
py4chemoinformatics Public
Forked from joofio/py4chemoinformaticsPython for chemoinformatics
Jupyter Notebook Other UpdatedFeb 10, 2021 -
MDanalysis_Workshop Public
Forked from LucyJimenez/MDanalysis_WorkshopWorkshop - Analysis of Molecular Dynamics Simulation Using Python
Jupyter Notebook UpdatedAug 14, 2020 -
python-introduction Public
Forked from csc-training/python-introductionIntroduction to Python 3
Jupyter Notebook MIT License UpdatedDec 4, 2018 -
VASP-DFT-Tutorial Public
Forked from ericwwelch314/VASP-DFT-TutorialGeneral outline of how to perform DFT calculation using VASP with some advanced calculation topics as well
UpdatedSep 16, 2018