Materials Learning Algorithms. A framework for machine learning materials properties from first-principles data.
☆98Jan 5, 2026Updated 4 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☆71Updated this week
- An inversion-of-control framework for developing modular scientific software.☆13Feb 2, 2026Updated 3 months ago
- 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.☆14Aug 26, 2025Updated 8 months ago
- Machine Learned Interatomic Potential Tools☆25Apr 27, 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.
- Computing representations for atomistic machine learning☆80Apr 2, 2026Updated last month
- Use time-splits for Materials Project entries for generative modeling benchmarking.☆12Mar 12, 2026Updated last month
- Calculation of vibrational spectra with quantum nuclear motion☆12Sep 18, 2024Updated last year
- Data Science for Materials - Collection of Open Educational Resources☆17Jun 18, 2025Updated 10 months ago
- Collection of tutorials to use the MACE machine learning force field.☆55Jan 22, 2026Updated 3 months ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Apr 9, 2026Updated 3 weeks 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
- Projected Electronic Bands in Quantum Espresso☆15Oct 21, 2025Updated 6 months ago
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆222Updated 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.
- Coarse-grained Diffusion for Metal-Organic Framework Design☆63Jun 18, 2024Updated last year
- Code for automated fitting of machine learned interatomic potentials.☆145Apr 23, 2026Updated last week
- Chemical intuition for surface science in a package.☆59Mar 30, 2026Updated last month
- 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
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- ☆13Apr 12, 2023Updated 3 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆98Apr 16, 2026Updated 2 weeks ago
- Quick Uncertainty and Entropy via STructural Similarity☆58Apr 1, 2026Updated last month
- ☆25Mar 8, 2023Updated 3 years ago
- 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.
- ⚛ download and manipulate atomistic datasets☆49Nov 25, 2025Updated 5 months ago
- A collection of scikit-learn compatible utilities that implement methods born out of the materials science and chemistry communities☆94Updated this week
- Python interface for VASP☆95Updated this week
- Tools for machine learnt interatomic potentials☆44Apr 27, 2026Updated last week
- A toolkit for visualizations in materials informatics.☆313Updated this week
- ☆17Mar 24, 2025Updated last year
- The Wren sits on its Roost in the Aviary.☆63Apr 12, 2026Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆51Apr 24, 2026Updated last week
- DiffSyn: A Generative Diffusion Approach to Materials Synthesis Planning (Nature Computational Science, 2026)☆39Feb 10, 2026Updated 2 months 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.
- Scripts to extract various properties from VASP OUTCAR file☆12Jul 30, 2023Updated 2 years ago
- Python package for Moiré EXciton calculations☆14Aug 22, 2025Updated 8 months ago
- Python-based average-atom code for simulations of high energy density phenomena such as in warm dense matter.☆20Nov 9, 2023Updated 2 years ago
- Suite of Python scripts for Perturbo testing and postprocessing☆17Oct 2, 2025Updated 7 months ago
- Notes and tutorials on Density Functional Theory calculation using Quantum ESPRESSO.☆180Apr 18, 2026Updated 2 weeks ago
- 🏆 A ranked list of awesome atomistic machine learning projects ⚛️🧬💎.☆649Apr 25, 2026Updated last week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago