Mirror of https://github.com/lukasturcani/stk - please file issues / fork / star that repo.
☆21Nov 16, 2022Updated 3 years ago
Alternatives and similar repositories for stk
Users that are interested in stk are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- pywindow is a Python package for structural analysis of discrete molecules with voids and windows, individually, in molecular systems and…☆26Sep 29, 2025Updated last year
- Implementation of cheap Monte Carlo optimisation of bonds in molecules☆12Oct 21, 2026Updated last week
- ☆14Nov 8, 2025Updated 11 months ago
- Modeling Tanimoto distributions for RDKit☆20Feb 28, 2020Updated 6 years ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆15Sep 3, 2024Updated 2 years ago
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆14Mar 28, 2019Updated 7 years ago
- LaTeX/Python code for maintaining my CV; integrates with website code (see rkurchin.github.io repo)☆15Jun 14, 2022Updated 4 years ago
- Ab initio quantum chemistry in Rust from scratch☆17Updated this week
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆19Dec 27, 2017Updated 8 years ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆294Oct 25, 2026Updated last week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 3 years ago
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 8 months ago
- ☆27Dec 15, 2025Updated 10 months ago
- Deploy on Railway without the complexity - Free Credits Offer • AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- Jupyter Book source files for 2022 MSD summer research internship.☆14Jul 10, 2023Updated 3 years ago
- Encoding chemistry to interpret crystallographic data☆30Oct 23, 2026Updated last week
- ☆10Mar 10, 2022Updated 4 years ago
- Command-line tools for protein structure analysis: convert PDB, mmCIF, PDBML, or XYZR files into atomic sphere data, then compute volumes…☆16Jul 25, 2026Updated 3 months ago
- JavaScript modules for visualchemeng.com☆13Jul 24, 2022Updated 4 years ago
- How-to perform LAMMPS simulations☆16Nov 27, 2023Updated 2 years ago
- Electronic Structure Guided Inverse Design Using Generative Models☆14Jul 7, 2026Updated 3 months ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- molecular mechanics optimisation☆18Aug 28, 2023Updated 3 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Nested Sampling code☆37Oct 23, 2026Updated last week
- python simulation interface for molecular modeling☆109Jun 26, 2022Updated 4 years ago
- ☆12Oct 2, 2026Updated last month
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆24Oct 23, 2026Updated last week
- Python scripts for dealing with molecular dynamics script for LAMMPS☆18Sep 18, 2022Updated 4 years ago
- A basic Lammps tutorial using aristotle.rc.ucl.ac.uk and desktop@anywhere (for visualisation)☆11Nov 28, 2024Updated last year
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- funsies is a lightweight workflow engine 🔧☆42Oct 2, 2021Updated 5 years ago
- ☆79Jun 17, 2026Updated 4 months ago
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- Jupyter Book source files for MSD summer research internship.☆23Jul 6, 2023Updated 3 years ago
- Multiobjective active learning with tunable accuracy/efficiency tradeoff and clear stopping criterion.☆43Mar 20, 2025Updated last year
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities E…☆26Oct 24, 2023Updated 3 years ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆36Sep 23, 2016Updated 10 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆45Feb 19, 2024Updated 2 years ago
- This repository contains the source code for Bayesian Learned Interatomic Potentials (BLIP)☆35May 4, 2026Updated 5 months ago