supramolecular-toolkit / stk
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
- A Python code to quickly derive ab initio parameterized force fields.☆41Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- MDAnalysis wrapper around Packmol☆30Updated last year
- Suite of programs to perform non-linear dimensionality reduction -- sketch-map in particular☆46Updated 6 months ago
- MLP training for molecular systems☆46Updated this week
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated last month
- tmQM dataset files☆52Updated 3 weeks ago
- A comprehensive tool for analyzing liquid solvation structure.☆47Updated 8 months ago
- ☆67Updated last week
- pyWINDOW is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆12Updated 6 years ago
- Quantum Mechanical Bespoke Force Field Derivation Toolkit☆97Updated 9 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- a python package for the interfacial analysis of molecular simulations☆84Updated last week
- Thermal and photochemical reaction path optimization and discovery☆62Updated 10 months ago
- Analyse Rotational Diffusion Tensor from MD Simulations☆17Updated 5 months ago
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆22Updated 5 years ago
- This library tackles the construction and efficient execution of computational chemistry workflows☆47Updated last year
- Database of hand-built OPLS-AA parameters and topologies for 464 molecules. Zip files contains parameter and topologies for OpenMM, Groma…☆33Updated 6 years ago
- Code and examples to compute IR spectra from normal mode analysis☆13Updated 2 years ago
- ☆29Updated 8 months ago
- Python script for command-line manipulation of molecules☆22Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- A system for rapid identification and analysis of metal-organic frameworks☆52Updated 4 months ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆50Updated 2 years ago
- Generate coarse-grained molecular dynamics models from atomistic trajectories.☆63Updated 2 years ago
- A collection of tools and databases for atomistic machine learning☆48Updated 3 years ago
- An ecosystem for digital reticular chemistry☆47Updated 6 months ago
- ☆58Updated 4 months ago
- ☆46Updated 7 months ago