Tracking citations of atomistic simulation engines
☆27Mar 25, 2026Updated 2 weeks ago
Alternatives and similar repositories for atomistic-software
Users that are interested in atomistic-software are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆13Apr 9, 2025Updated last year
- This GitHub repository contains additional information supporting published manuscripts☆19Sep 9, 2024Updated last year
- Computing representations for atomistic machine learning☆79Apr 2, 2026Updated last week
- GPUMD and LAMMPS helper functions for thermal computations☆10May 21, 2022Updated 3 years ago
- The TurboGAP code☆20Updated this week
- AI Agents on DigitalOcean Gradient AI Platform • AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- Tutorials about computational chemistry☆13Sep 22, 2024Updated last year
- Supplement files of paper "Thermodynamics of Water and Ice from a Fast and Scalable First-Principles Neuroevolution Potential"☆16Nov 5, 2023Updated 2 years ago
- Computational chemistry with free and open source software☆19Feb 2, 2022Updated 4 years ago
- Benchmark CPUs and GPUs by running molecular dynamics simulations in LAMMPS☆15Oct 25, 2022Updated 3 years ago
- LAMMPS plugin for AiiDA☆28Apr 6, 2026Updated last week
- ML benchmarking and pipeling framework☆15Oct 28, 2025Updated 5 months ago
- GPUMD and LAMMPS helper functions for thermal computations☆26Jul 2, 2022Updated 3 years ago
- A CUDA-implementation of linear-scaling quantum transport methods☆28Sep 28, 2023Updated 2 years ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆47Apr 7, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Code generator for simint vectorized integrals☆29Mar 16, 2023Updated 3 years ago
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆23Mar 3, 2023Updated 3 years ago
- Molecular dynamics package designed for the SIESTA DFT code.☆17Nov 10, 2025Updated 5 months ago
- Convert PDB files to LAMMPS data and force field files.☆20Oct 9, 2017Updated 8 years ago
- Course repository for 06-623☆13Mar 31, 2020Updated 6 years ago
- Multipurpose ab initio MD program.☆12Apr 1, 2026Updated last week
- Post-processing toolkit for electronic structure calculations☆18Mar 17, 2026Updated 3 weeks ago
- An AiiDA plugin for dynamically defining workflows using Python functions☆18Jun 10, 2022Updated 3 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆18May 31, 2022Updated 3 years ago
- Tools for computing spectral heat current distribution using LAMMPS NEMD simulations.☆16Mar 11, 2020Updated 6 years ago
- This is a mirror. Please check our main website on gitlab.☆30Jan 14, 2026Updated 3 months ago
- Jupyter Book source files for 2022 MSD summer research internship.☆13Jul 10, 2023Updated 2 years ago
- A mini-course offered to Undergrad chemistry students☆21Dec 30, 2021Updated 4 years ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Jan 16, 2024Updated 2 years ago
- An open-source library for reduced-density matrix-based analysis and computation☆20Apr 2, 2023Updated 3 years ago
- A quick tutorial for modern materials science, should the reader be not familiar with it and just wishing to crack the data☆16Aug 24, 2025Updated 7 months ago
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆39Apr 6, 2026Updated last week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- Interactive tutorials for the PIMD Massive Open Online Course☆24Aug 2, 2023Updated 2 years ago
- Tools for phase field crystal modeling of two-dimensional materials.☆19Oct 27, 2019Updated 6 years ago
- Collection of 'compound scripts' for use with the ORCA quantum chemistry software☆107Nov 4, 2025Updated 5 months ago
- i-PI: a universal force engine☆292Updated this week
- To implement the phonon SED (spectral energy desity) method in 2010, phonon lifetime can be calculated.☆54Updated this week
- A Vectorized Implementation of the Tersoff Potential for the LAMMPS Molecular Dynamics Software☆13Nov 14, 2017Updated 8 years ago
- A code to estimate transport coefficients from the cepstral analysis of a (multi)variate current stationary time series -- [FKA "thermoce…☆45Sep 4, 2025Updated 7 months ago