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jichaoyuan's Projects

aqme icon aqme

Automated Quantum Mechanical Environments (AQME) offers transparent and reproducible workflows available for Jupyter Notebooks and command lines, including: 1) RDKit- and CREST-based conformer generation, 2) QM input file creation, 3) post-processing of QM output files, 4) generation of xTB, DFT and RDKit descriptors. https://aqme.readthedocs.io

il icon il

Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)

mdgo icon mdgo

A codebase for classical molecular dynamics (MD) simulation setup and results analysis.

mosdef_tutorials icon mosdef_tutorials

A set of tutorials to introduce new users to the MoSDeF (Molecular Simulation Design Framework) toolkit

pemd icon pemd

High-Throughput Molecular Dynamics for Polymer Electrolyte Energy Systems

psp icon psp

PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.

pysimm icon pysimm

python simulation interface for molecular modeling

sros icon sros

Short-range Ordering based Swapping method

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