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making-it-rain Public
Forked from pablo-arantes/making-it-rainCloud-based molecular simulations for everyone
Rich Text Format MIT License UpdatedNov 5, 2021 -
handson-ml2 Public
Forked from pablo-arantes/handson-ml2A series of Jupyter notebooks that walk you through the fundamentals of Machine Learning and Deep Learning in Python using Scikit-Learn, Keras and TensorFlow 2.
Jupyter Notebook Apache License 2.0 UpdatedOct 11, 2021 -
PythonDataScienceHandbook Public
Forked from jakevdp/PythonDataScienceHandbookPython Data Science Handbook: full text in Jupyter Notebooks
Jupyter Notebook MIT License UpdatedOct 6, 2021 -
lammps Public
Forked from lammps/lammpsPublic development project of the LAMMPS MD software package
C++ GNU General Public License v2.0 UpdatedSep 29, 2021 -
Quantum chemistry and solid state physics software package
Fortran GNU General Public License v2.0 UpdatedAug 30, 2021 -
ml_material_tutorials Public
Forked from chc273/ml_material_tutorialsTutorials of applying machine learning models to materials
Jupyter Notebook UpdatedAug 25, 2021 -
easy_rmg_model Public
Forked from xiaoruiDong/easy_rmg_modelContains some of the scripts and APIs to easily build a model by RMG
Python MIT License UpdatedAug 19, 2021 -
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ReactionMechanismSimulator.jl Public
Forked from ReactionMechanismGenerator/ReactionMechanismSimulator.jlThe amazing Reaction Mechanism Simulator for simulating large chemical kinetic mechanisms
Julia MIT License UpdatedAug 16, 2021 -
progs Public
Forked from fireball-QMD/progsprogs
Fortran GNU General Public License v3.0 UpdatedJul 22, 2021 -
cp2k-spm-tools Public
Forked from nanotech-empa/cp2k-spm-toolsScanning probe microscopy simulation tools based on CP2K
Python MIT License UpdatedJul 21, 2021 -
rmg-notebooks Public
Forked from mazeau/rmg-notebooksJupyter Notebook MIT License UpdatedJul 13, 2021 -
PiNN Public
Forked from Teoroo-CMC/PiNNa Python library for building atomic neural networks
Python BSD 3-Clause "New" or "Revised" License UpdatedJul 6, 2021 -
python-for-chemists Public
Forked from GDChCICTeam/python-for-chemistsJupyter Notebook GNU General Public License v3.0 UpdatedJun 11, 2021 -
MD_Analysis_Scripts Public
Forked from blumberger/MD_Analysis_ScriptsA repository to hold all the groups scripts that are used to analyse data from non-adiab MD simulations.
Python UpdatedJun 8, 2021 -
ASAP Public
Forked from BingqingCheng/ASAPASAP is a package that can quickly analyze and visualize datasets of crystal or molecular structures.
Python MIT License UpdatedJun 1, 2021 -
aml Public
Forked from MarsalekGroup/amlA... M... L...
Python GNU General Public License v3.0 UpdatedMay 31, 2021 -
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ACS Public
Forked from oscarwumit/ACSAutomated Conformer Search for Multi-structural Thermo-Kinetic Calculations
Jupyter Notebook UpdatedApr 7, 2021 -
alchemical-best-practices Public
Forked from alchemistry/alchemical-best-practicesBest practice document for alchemical free energy calculations going to livecoms journal
Jupyter Notebook Creative Commons Attribution 4.0 International UpdatedMar 19, 2021 -
gromacs_py Public
Forked from AspirinCode/gromacs_pyGromacs_py is a python library allowing a simplified use of the gromacs MD simulation software. Gromacs_py can build topologie based on a pdb file, create the simulation system (box, add water and …
Python GNU General Public License v2.0 UpdatedMar 9, 2021 -
mean-square-displacement-cp2k Public
Forked from Yiwei666/mean-square-displacement-cp2kProgram to compute mean square displacement from CP2K PDB trajetory file.
C GNU General Public License v3.0 UpdatedFeb 27, 2021 -
cp2k-stress-tensor Public
Forked from Yiwei666/cp2k-stress-tensorProgram to extract stress tensor components from CP2K output.
C GNU General Public License v3.0 UpdatedFeb 27, 2021 -
IC-knapsack Public
Forked from robashaw/knapsackRadiative and non-radiative rates
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velcorrelation-cp2k Public
Forked from Yiwei666/velcorrelation-cp2kProgram to compute normalized velocity correlation function from CP2K output
C GNU General Public License v3.0 UpdatedDec 18, 2020 -
overall-reaction-diagram Public
Forked from mazeau/overall-reaction-diagramdrawing overall reaction path daigrams using Cantera
Python MIT License UpdatedOct 28, 2020 -
xcp2k Public
Forked from superstar54/xcp2kxcp2k is an module to combine CP2K into Atomic Simulation Environment (ASE)
Python UpdatedOct 7, 2020 -
PythonHPC20 Public
Forked from edoardob90/PythonHPC20Python for HPC workshop (2020 edition)
Jupyter Notebook BSD 3-Clause "New" or "Revised" License UpdatedOct 1, 2020 -
CP2K-PDB2XDATCAR Public
Forked from Yiwei666/CP2K-PDB2XDATCARA C program to convert CP2K PDB trajectory file to VASP XDATCAR format
C GNU General Public License v3.0 UpdatedSep 29, 2020 -
RMG-database Public
Forked from amarkpayne/RMG-databaseThe database of chemical parameters used with Reaction Mechanism Generator
Python UpdatedSep 12, 2020