supramolecular-toolkit / stkLinks
Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
☆21Updated 2 years ago
Alternatives and similar repositories for stk
Users that are interested in stk are comparing it to the libraries listed below
Sorting:
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 10 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆100Updated last year
- A collection of tools and databases for atomistic machine learning☆48Updated 4 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆65Updated 11 months ago
- A Python code to quickly derive ab initio parameterized force fields.☆43Updated last year
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆43Updated last year
- MDAnalysis wrapper around Packmol☆33Updated 2 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆42Updated 3 months ago
- ☆31Updated 3 weeks ago
- tmQM dataset files☆53Updated 4 months ago
- A library to interface molecules and machine learning.☆62Updated 6 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆40Updated 11 months ago
- Python Library for Automating Molecular Simulations☆82Updated this week
- pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆13Updated 7 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆59Updated 8 months ago
- ☆48Updated 3 years ago
- Thermal and photochemical reaction path optimization and discovery☆68Updated last year
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆82Updated last month
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆52Updated 3 years ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆25Updated last week
- A comprehensive tool for analyzing liquid solvation structure.☆53Updated 2 weeks ago
- ☆60Updated 3 weeks ago
- ☆35Updated last week
- The architector python package - for 3D metal complex design. C22085☆64Updated this week
- The course materials for "Machine Learning in Chemistry 101"☆79Updated 4 years ago
- code for single-ended and double-ended molecular GSM☆61Updated last week
- ☆77Updated 2 months ago
- a python package for the interfacial analysis of molecular simulations☆91Updated last week
- ☆50Updated 11 months ago