mccg-pas / group-wikiLinks
☆15Updated 3 years ago
Alternatives and similar repositories for group-wiki
Users that are interested in group-wiki are comparing it to the libraries listed below
Sorting:
- A thermal rate constant calculator and kinetics Monte Carlo Simulator☆16Updated last year
- A package of tools for automating the file preparation for the LAMMPS fix bond/react.☆23Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated last week
- MoSDeF-GOMC: Python software for the creation of scientific workflows for the Monte Carlo simulation engine GOMC☆17Updated 2 weeks ago
- A Python package to compute and analyze transport properties.☆16Updated 6 months ago
- ☆25Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆44Updated 3 weeks ago
- MLP training for molecular systems☆55Updated 2 weeks ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated 2 years ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆61Updated 4 months ago
- Encoding chemistry to interpret crystallographic data☆28Updated this week
- Program for revealing non-covalent interactions☆34Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 5 months ago
- Repository for material from the 2020 MC/MD Summer Workshop☆14Updated last year
- A simple program to solve the Eyring Equation and first/second order kinetics.☆21Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆26Updated 5 years ago
- Running a molecular simulation with the polarizable force field in LAMMPS☆20Updated 3 years ago
- Depiction of Potential Energy Surfaces☆18Updated 4 months ago
- ☆51Updated 3 weeks ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆36Updated 7 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- A fully featured ASE calculator for xTB☆22Updated last year
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- Quick Reaction Coordinate: normal mode displacement of transition structures☆39Updated last week
- Automated calculation of cavity in molecular cages☆23Updated last month
- code for single-ended and double-ended molecular GSM☆65Updated this week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago