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pysisyphus Public
Forked from eljost/pysisyphusPython suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Python GNU General Public License v3.0 UpdatedSep 9, 2024 -
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mechdriver Public
Forked from Auto-Mech/mechdriverAutomated workflow routines for calculating theoretical data for reaction mechanisms
Python MIT License UpdatedSep 4, 2024 -
autochem Public
Forked from Auto-Mech/autochemA library for manipulating molecular descriptors
Python MIT License UpdatedSep 3, 2024 -
mechanalyzer Public
Forked from Auto-Mech/mechanalyzerTools construction, manipulation, visualization of chemical mechanisms
TeX MIT License UpdatedSep 2, 2024 -
KinBot Public
Forked from zadorlab/KinBotAutomated reaction pathway search for gas-phase molecules
Python Other UpdatedAug 27, 2024 -
quacc Public
Forked from Quantum-Accelerators/quaccquacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.
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autoio Public
Forked from Auto-Mech/autoioI/O interfaces for external codes used by AutoMech
TeX MIT License UpdatedAug 20, 2024 -
autofile Public
Forked from Auto-Mech/autofileFilesystem database manager for AutoMech
Python MIT License UpdatedJul 26, 2024 -
react-flask-hello Public template
Forked from 4GeeksAcademy/react-flask-helloCreate web applications with React and connected them to your own Python Flask backend API. Compatible with Gitpod.
JavaScript UpdatedJun 5, 2024 -
reacnetgenerator Public
Forked from deepmodeling/reacnetgeneratoran automatic reaction network generator for reactive molecular dynamics simulation
Python GNU Lesser General Public License v3.0 UpdatedMay 22, 2024 -
pyGSM Public
Forked from ZimmermanGroup/pyGSMThermal and photochemical reaction path optimization and discovery
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pyMCD Public
Forked from kyunghoonlee777/pyMCDpython code for Multi-Coordinate Driving (MCD) method
Python BSD 3-Clause "New" or "Revised" License UpdatedMay 14, 2024 -
datalab Public
Forked from datalab-org/datalabdatalab is a place to store experimental data and the connections between them.
Python MIT License UpdatedMay 11, 2024 -
solvation-analysis Public
Forked from MDAnalysis/solvation-analysisA comprehensive tool for analyzing liquid solvation structure.
Python GNU General Public License v3.0 UpdatedMay 9, 2024 -
molstar Public
Forked from molstar/molstarA comprehensive macromolecular library
TypeScript MIT License UpdatedApr 28, 2024 -
pynta Public
Forked from zadorlab/pyntaPynta - an automated workflow for reaction path exploration on metallic surfaces
Python Other UpdatedApr 23, 2024 -
py-conformational-sampling Public
Forked from ZimmermanGroup/py-conformational-samplingPython MIT License UpdatedApr 17, 2024 -
sella Public
Forked from zadorlab/sellaA Python software package for saddle point optimization and minimization of atomic systems.
Python Other UpdatedApr 15, 2024 -
windows Public
Forked from dockur/windowsWindows in a Docker container.
Shell MIT License UpdatedMar 28, 2024 -
cp2kdata Public
Forked from robinzyb/cp2kdatacp2k postprocessing tools
Python GNU Lesser General Public License v3.0 UpdatedMar 26, 2024 -
segment-anything-gradio-ui Public
Forked from CHDyshli/segment-anything-gradio-uiA segment anything gradio ui demo.
Python UpdatedMar 20, 2024 -
dpdata Public
Forked from deepmodeling/dpdataManipulating multiple atomic simulation data formats, including DeePMD-kit, VASP, LAMMPS, ABACUS, etc.
Python GNU Lesser General Public License v3.0 UpdatedMar 18, 2024 -
full-stack-fastapi-template Public
Forked from fastapi/full-stack-fastapi-templateFull stack, modern web application template. Using FastAPI, React, SQLModel, PostgreSQL, Docker, GitHub Actions, automatic HTTPS and more.
TypeScript MIT License UpdatedMar 18, 2024 -
covalent-slurm-plugin Public
Forked from AgnostiqHQ/covalent-slurm-pluginExecutor plugin interfacing Covalent with Slurm
Python Apache License 2.0 UpdatedMar 15, 2024 -
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Streamlit-Image-Annotation Public
Forked from hirune924/Streamlit-Image-AnnotationStreamlit component for image annotation.
TypeScript Apache License 2.0 UpdatedAug 24, 2023 -
molwall Public
Forked from MolecularAI/molwallMolWall: "Wall of molecules" interface to see and rate molecules
Python Apache License 2.0 UpdatedMar 15, 2023