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…☆25Sep 29, 2025Updated 11 months ago
- Modeling Tanimoto distributions for RDKit☆18Feb 28, 2020Updated 6 years ago
- ☆10Feb 16, 2026Updated 6 months ago
- Code for the paper Copolymer Informatics with Multi-Task Deep Neural Networks☆15Sep 3, 2024Updated last year
- ☆14Nov 8, 2025Updated 9 months ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- ☆14Mar 28, 2019Updated 7 years ago
- Autonomous generator of novel organic compounds from target physicochemical properties. It accelerates innovations in novel materials and…☆19Dec 27, 2017Updated 8 years ago
- Command-line tools for protein structure analysis: convert PDB, mmCIF, PDBML, or XYZR files into atomic sphere data, then compute volumes…☆15Jul 25, 2026Updated last month
- Generate LAMMPS datafile of confined tribological systems for NEMD simulations. Structure: slab-OFM-alkane-OFM-slab☆12Feb 27, 2026Updated 6 months ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- A Python library which allows construction and manipulation of complex molecules, as well as automatic molecular design and the creation …☆289Jan 4, 2026Updated 7 months ago
- How-to perform LAMMPS simulations☆16Nov 27, 2023Updated 2 years ago
- reactive MD python pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)☆14Nov 19, 2019Updated 6 years ago
- ☆10Mar 10, 2022Updated 4 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.
- python simulation interface for molecular modeling☆108Jun 26, 2022Updated 4 years ago
- 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
- A collection of notebooks in support of the publication "A Database of Experimentally Measured Lithium Solid Electrolyte Conductivities E…☆24Oct 24, 2023Updated 2 years ago
- Deep learning for crystal-structure recognition and analysis of atomic structures☆44Feb 19, 2024Updated 2 years ago
- Multipurpose ab initio MD program.☆13Aug 9, 2026Updated 3 weeks ago
- Tutorials on CP2K calculations☆68Dec 16, 2021Updated 4 years ago
- Simplified and standard interface to a number of cheminformatics toolkits☆89Nov 4, 2023Updated 2 years ago
- std2 program for computing excited states and response functions via simplified TD-DFT methods (sTDA, sTD-DFT, SF-sTD-DFT, XsTDA, XsTD-DF…☆56Aug 14, 2026Updated 2 weeks ago
- Visual Convolutional Neural Graph Fingerprints in Theano/Lasagne☆35Sep 23, 2016Updated 9 years ago
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- A step-by-step tutorial to code the McMurchie-Davidson scheme to compute molecular integrals☆10Jul 4, 2021Updated 5 years ago
- A Python package to compute similarities between molecules and structures☆32Aug 13, 2020Updated 6 years ago
- A Keras/TensorFlow-based implementation of Adversarial Variational Bayes by L. Mescheder et al.☆11Jul 1, 2017Updated 9 years ago
- ☆26Dec 15, 2025Updated 8 months ago
- Benchmark for generative models for materials☆54Apr 27, 2026Updated 4 months ago
- predicting AlogP with machine or deep learning☆10Feb 28, 2021Updated 5 years ago
- Encoding chemistry to interpret crystallographic data☆30Aug 14, 2026Updated 2 weeks ago
- Computational materials design, with less code.☆13Aug 3, 2026Updated 3 weeks ago
- A Framework for Database Accelerated Quantum Chemistry☆11Jul 30, 2024Updated 2 years ago
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- ☆42Oct 8, 2024Updated last year
- A Crypto Portfolio Tracker Tool☆13Feb 22, 2018Updated 8 years ago
- Global Spectra Deconvolution + Peak optimizer☆15Aug 3, 2026Updated 3 weeks ago
- Python interface for Enhanced Monte Carlo (EMC)☆25Updated this week
- Python quantum chemistry (experimental and test routines)☆12May 21, 2021Updated 5 years ago
- ☆32Apr 16, 2017Updated 9 years ago