a python package for simulation
☆27Dec 9, 2024Updated last year
Alternatives and similar repositories for simpy
Users that are interested in simpy are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆14Sep 14, 2025Updated 11 months ago
- Fast estimation of ion-pairing for screening electrolytes☆11Aug 23, 2022Updated 4 years ago
- Gaussian Approximation Potential Training☆17Jan 22, 2022Updated 4 years ago
- An optimization framework using Latin Hypercube Design and deep learning to explore high-dimensional parameter spaces.☆30Oct 18, 2023Updated 2 years ago
- PDielec is a Python package for post-processing solid state QM and MM calculations of Infrared Spectra☆15Updated this week
- 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.
- DFTB parameter optimization tools☆12Oct 5, 2023Updated 2 years ago
- A general forcefield for phonon properties of metal-organic frameworks☆13Sep 13, 2020Updated 5 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
- ☆32Dec 27, 2024Updated last year
- A python interface of NEP☆71Oct 27, 2025Updated 10 months ago
- Python Virtual Atomic Force Microscope☆13May 27, 2021Updated 5 years ago
- New ASE compliant Python interface to VASP☆155Jan 31, 2026Updated 6 months ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Jun 28, 2024Updated 2 years ago
- ☆26Mar 11, 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.
- Code and examples to compute IR spectra from normal mode analysis☆15Jul 28, 2022Updated 4 years ago
- I-ReaxFF: stand for Intelligent-Reactive Force Field☆37Updated this week
- Evolutionary Monte Carlo algorithm for optimization in chemical space.☆13Feb 9, 2026Updated 6 months ago
- LASP python library including scripts and auto-NNtrain workflow☆20Nov 16, 2023Updated 2 years ago
- LAMMPS plugin for AiiDA☆28Updated this week
- Unsupervised identification and analysis of ion-hopping events in solid state electrolytes.☆17Dec 19, 2025Updated 8 months ago
- ab initio Transmission Electron Microscopy☆320Updated this week
- Coarse-graining library that implements Force-matching☆11Aug 31, 2020Updated 5 years ago
- Tools to be used with the Atomic Simulation Environment (ASE). Currently, the main features are for VASP.☆14Nov 6, 2012Updated 13 years ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Natural Bond Orbital algorithm to handle systems characterized by periodic symmetry☆21Dec 5, 2021Updated 4 years ago
- Corresponding dataset and tools for the AdsorbML manuscript.☆46Feb 5, 2025Updated last year
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- Arbitrary order exchange-correlation functional derivatives using JAX.☆22Jul 12, 2020Updated 6 years ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 6 years ago
- This repo contains the solutions for the book Python Programming And Numerical Methods: A Guide For Engineers And Scientists☆12Jul 31, 2021Updated 5 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 8 years ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Jul 28, 2021Updated 5 years ago
- ☆15Jan 30, 2022Updated 4 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.
- Fortran and Python examples to accompany the book "Computer Simulation of Liquids" by Michael P. Allen and Dominic J. Tildesley (2nd edit…☆346Mar 22, 2026Updated 5 months ago
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated 2 months ago
- Encoding chemistry to interpret crystallographic data☆30Aug 14, 2026Updated 2 weeks ago
- A MagicMirror² Module bitcoin ticker☆14Jul 11, 2017Updated 9 years ago
- A free energy command line tool using alchemlyb☆17Dec 11, 2022Updated 3 years ago
- MolMod is a collection of molecular modelling tools for python.☆60Feb 21, 2024Updated 2 years ago
- software package for tight-binding DFT calculations on ground and excited states of molecules☆13Feb 13, 2020Updated 6 years ago