A python library for calculating materials properties from the PES
β150Aug 11, 2026Updated 3 weeks ago
Alternatives and similar repositories for matcalc
Users that are interested in matcalc 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 foundational potential energy dataset for materialsβ59Aug 4, 2026Updated 3 weeks ago
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β105Jul 2, 2026Updated last month
- Graph deep learning library for materialsβ569Aug 25, 2026Updated last week
- atomate2 is a library of computational materials science workflowsβ343Updated this week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β248Updated this week
- AI Agents on DigitalOcean Gradient AI Platform β’ AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- GRACE models and gracemaker (as implemented in TensorPotential package)β106Updated this week
- Library for Crystal Symmetry in Rustβ77Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.govβ401Feb 19, 2026Updated 6 months ago
- Code for automated fitting of machine learned interatomic potentials.β158Aug 24, 2026Updated last week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulationβ98Sep 20, 2025Updated 11 months ago
- Tools for machine learnt interatomic potentialsβ51Updated this week
- A toolkit for visualizations in materials informatics.β331Aug 23, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β270Jul 22, 2026Updated last month
- Torch-native, batchable, atomistic simulations.β487Aug 21, 2026Updated last week
- AI Agents on DigitalOcean Gradient AI Platform β’ AdBuild production-ready AI agents using customizable tools or access multiple LLMs through a single endpoint. Create custom knowledge bases or connect external data.
- A Python package for estimating diffusion properties from molecular dynamics simulations.β88Aug 10, 2026Updated 3 weeks ago
- dataset augmentation for atomistic machine learningβ27Nov 21, 2025Updated 9 months ago
- β18Feb 26, 2026Updated 6 months ago
- Tensor Atomic/Edge Cluster Expansionβ63Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materialsβ44May 28, 2026Updated 3 months ago
- train and use graph-based ML models of potential energy surfacesβ129Jul 13, 2026Updated last month
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β106Jan 28, 2026Updated 7 months ago
- Alchemical machine learning interatomic potentialsβ38Nov 8, 2024Updated last year
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermiβ¦β358Updated this week
- Deploy on Railway without the complexity - Free Credits Offer β’ AdConnect your repo and Railway handles the rest with instant previews. Quickly provision container image services, databases, and storage volumes.
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integrβ¦β72Apr 26, 2026Updated 4 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β280Updated this week
- ORB forcefield models from Orbital Materialsβ615Aug 7, 2026Updated 3 weeks ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.β589Aug 20, 2026Updated last week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.β466Jul 27, 2026Updated last month
- jobflow-remote is a Python package to run jobflow workflows on remote resources.β40Aug 10, 2026Updated 3 weeks ago
- Statistical Mechanics on Latticesβ99Updated this week
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workfloβ¦β29Aug 4, 2026Updated 3 weeks ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithmsβ29Aug 24, 2026Updated last week
- Managed hosting for WordPress and PHP on Cloudways β’ AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.β18Oct 19, 2025Updated 10 months ago
- β140May 3, 2026Updated 3 months ago
- Vote on whether you think predicted crystal structures could be synthesisedβ18Jul 29, 2024Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentialsβ28Jul 15, 2026Updated last month
- Band structure unfolding made easy!β67Jul 6, 2026Updated last month
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budgetβ76Apr 5, 2026Updated 4 months ago
- MACE foundation models (MP, OMAT, mh-1)β300Updated this week