Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
☆101Jan 5, 2026Updated 8 months ago
Alternatives and similar repositories for mala
Users that are interested in mala are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Library for Crystal Symmetry in Rust☆81Updated this week
- An inversion-of-control framework for developing modular scientific software.☆13Updated this week
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Apr 1, 2025Updated last year
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆14Jul 6, 2026Updated 2 months ago
- Machine Learned Interatomic Potential Tools☆25Updated this week
- Deploy open-source AI quickly and easily - Special Bonus Offer • AdRunpod Hub is built for open source. One-click deployment and autoscaling endpoints without provisioning your own infrastructure.
- Computing representations for atomistic machine learning☆83Jul 22, 2026Updated 2 months ago
- Equitrain: A Unified Framework for Training and Fine-tuning Machine Learning Interatomic Potentials☆29Aug 28, 2026Updated 3 weeks ago
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated 2 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆109Jul 2, 2026Updated 2 months ago
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆13Mar 12, 2026Updated 6 months ago
- ☆25Mar 8, 2023Updated 3 years ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆15Nov 18, 2024Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆79Updated 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.
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated last year
- Heat-conductivity benchmark test for foundational machine-learning potentials☆31Jun 28, 2026Updated 2 months ago
- Tools for machine learnt interatomic potentials☆51Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆253Updated this week
- Projected Electronic Bands in Quantum Espresso☆18Oct 21, 2025Updated 11 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆55Updated this week
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Apr 8, 2024Updated 2 years ago
- ☆13Apr 12, 2023Updated 3 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 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.
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 11 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆67Apr 1, 2026Updated 5 months ago
- GPU Monte Carlo Simulation Code with a taste of RASPA☆100Aug 17, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆107Jan 28, 2026Updated 7 months ago
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 9 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆98Aug 27, 2026Updated 3 weeks ago
- Python interface for VASP☆100Updated this week
- Repository to host supporting information and code samples for Accelerated DFT☆39Apr 29, 2025Updated last year
- A toolkit for visualizations in materials informatics.☆335Sep 10, 2026Updated last 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.
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 7 months ago
- ☆18Mar 24, 2025Updated last year
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆293Updated this week
- The Wren sits on its Roost in the Aviary.☆63Jul 6, 2026Updated 2 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆52Updated this week
- A python library for calculating materials properties from the PES☆152Sep 9, 2026Updated 2 weeks ago
- Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.☆22Nov 9, 2023Updated 2 years ago