More efficient and faster version of pyscal
☆31May 1, 2026Updated 3 months ago
Alternatives and similar repositories for pyscal3
Users that are interested in pyscal3 are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A flexible and performant framework for training machine learning potentials.☆37Updated this week
- pymatgen-analysis-alloys is an add-on package for pymatgen intended to contain useful classes for describing alloy systems and analyzing …☆19Apr 24, 2026Updated 3 months ago
- Python library written in C++ for calculation of local atomic structural environment☆70Apr 30, 2026Updated 3 months ago
- ☆15Feb 17, 2025Updated last year
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated last month
- 1-Click AI Models by DigitalOcean Gradient • AdDeploy popular AI models on DigitalOcean Gradient GPU virtual machines with just a single click. Zero configuration with optimized deployments.
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 7 months ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆23Jul 12, 2026Updated last month
- DFT dataset and machine learning models for high entropy alloys☆31Apr 19, 2024Updated 2 years ago
- A general parser for VASP☆16Updated this week
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 4 months ago
- Crystal Host-Guided Generation☆19Apr 24, 2025Updated last year
- Phonons from ML force fields☆24Mar 22, 2026Updated 4 months ago
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆38Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- API database tools for accessing the NIST Interatomic Potentials Repository: explore and download interatomic potentials and computed pro…☆14Aug 5, 2026Updated last week
- Tensor Atomic/Edge Cluster Expansion☆56Updated this week
- MCMC-based algorithm for sampling surface reconstructions☆45Mar 1, 2026Updated 5 months ago
- ☆17Apr 22, 2025Updated last year
- ☆14Dec 14, 2024Updated last year
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 2 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- 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.
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Updated this week
- Active Learning for Machine Learning Potentials☆71Jun 20, 2026Updated last month
- C++ toolkit for post-processing molecular dynamics trajectories, with a focus on high-performance static and dynamic analyses of amorphou…☆28Jul 21, 2026Updated 3 weeks ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 7 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆65Apr 1, 2026Updated 4 months ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- Grand canonical optimization of grain boundary phases.☆33Jul 6, 2026Updated last month
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- Code for performing adversarial attacks on atomistic systems using NN potentials☆41Oct 3, 2022Updated 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.
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆23Aug 4, 2026Updated last week
- Generate atomic structures for common defects in materials☆19Apr 22, 2024Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆104Jul 2, 2026Updated last month
- Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)☆74Mar 15, 2024Updated 2 years ago
- ML Performance and Extrapolation Guide (reference deployment https://ml-peg.stfc.ac.uk)☆56Updated this week
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 5 months ago
- A Python Package to Automate Thermodynamic Integration Calculations for Free Energy