scalable molecular simulation
☆141Mar 30, 2026Updated last week
Alternatives and similar repositories for psiflow
Users that are interested in psiflow are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- An open-source Python package for creating fast and accurate interatomic potentials.☆350Feb 6, 2026Updated 2 months ago
- ☆106Feb 23, 2026Updated last month
- A python library for calculating materials properties from the PES☆136Updated this week
- NequIP is a code for building E(3)-equivariant interatomic potentials☆890Mar 25, 2026Updated 2 weeks ago
- MACE - Fast and accurate machine learning interatomic potentials with higher order equivariant message passing.☆1,132Updated this week
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Mar 27, 2026Updated 2 weeks ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 4 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Nov 18, 2024Updated last year
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆33Apr 8, 2024Updated 2 years ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆256Mar 31, 2026Updated last week
- jax library for E3 Equivariant Neural Networks☆227Apr 1, 2026Updated last week
- Chemical intuition for surface science in a package.☆58Mar 30, 2026Updated last week
- Allegro is an open-source code for building highly scalable and accurate equivariant deep learning interatomic potentials☆472Mar 4, 2026Updated last month
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆453Updated this week
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting with the flexibility to host WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Cloudways by DigitalOcean.
- ☆31Feb 9, 2026Updated 2 months ago
- Code for automated fitting of machine learned interatomic potentials.☆142Mar 9, 2026Updated last month
- ☆122Apr 4, 2026Updated last week
- ORB forcefield models from Orbital Materials☆562Mar 18, 2026Updated 3 weeks ago
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Yaff is yet another force-field code☆38Oct 6, 2022Updated 3 years ago
- Active Learning for Machine Learning Potentials☆67Feb 3, 2026Updated 2 months ago
- Computing representations for atomistic machine learning☆79Apr 2, 2026Updated last week
- Deprecated - see `pair_nequip_allegro`☆44Apr 25, 2025Updated 11 months ago
- Wordpress hosting with auto-scaling on Cloudways • AdFully Managed hosting built for WordPress-powered businesses that need reliable, auto-scalable hosting. Cloudways SafeUpdates now available.
- High-performance operations for neural network potentials☆102Feb 4, 2026Updated 2 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆79Mar 22, 2026Updated 2 weeks ago
- i-PI: a universal force engine☆292Updated this week
- A code to generate atomic structure with symmetry☆360Updated this week
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆638Updated this week
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆72Apr 2, 2026Updated last week
- Build neural networks for machine learning force fields with JAX☆135Jun 2, 2025Updated 10 months ago
- Torch-native, batchable, atomistic simulations.☆441Apr 2, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆218Updated this week
- End-to-end encrypted email - Proton Mail • AdSpecial offer: 40% Off Yearly / 80% Off First Month. All Proton services are open source and independently audited for security.
- jobflow is a library for writing computational workflows.☆120Mar 23, 2026Updated 2 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆51Feb 23, 2026Updated last month
- Create new MOFs by combining generative AI and simulation on HPC☆28Mar 20, 2026Updated 3 weeks ago
- Materials science with Python at the atomic-scale☆233Updated this week
- [TMLR 2023] Training and simulating MD with ML force fields☆115Oct 30, 2024Updated last year
- Tools for machine learnt interatomic potentials☆44Mar 20, 2026Updated 3 weeks ago
- Compute neighbor lists for atomistic systems☆74Apr 2, 2026Updated last week