A python library for calculating materials properties from the PES
β157Oct 30, 2026Updated this week
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 materialsβ61Updated this week
- π [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics β¦β109Jul 2, 2026Updated 3 months ago
- atomate2 is a library of computational materials science workflowsβ358Updated this week
- Graph deep learning library for materialsβ578Oct 24, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.β258Updated this week
- Wordpress hosting with auto-scaling - Free Trial Offer β’ AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Code for automated fitting of machine learned interatomic potentials.β164Updated this week
- Library for Crystal Symmetry in Rustβ84Updated this week
- GRACE models and gracemaker (as implemented in TensorPotential package)β106Oct 17, 2026Updated 2 weeks ago
- A toolkit for visualizations in materials informatics.β339Oct 19, 2026Updated last week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.govβ413Sep 15, 2026Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.β88Updated this week
- Statistical Mechanics on Latticesβ101Oct 19, 2026Updated last week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulationβ99Sep 20, 2025Updated last year
- Tensor Atomic/Edge Cluster Expansionβ76Updated this week
- GPU virtual machines on DigitalOcean Gradient AI β’ AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.β301Updated this week
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.β467Updated this week
- Torch-native, batchable, atomistic simulations.β504Updated this week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.β277Updated this week
- Tools for machine learnt interatomic potentialsβ51Updated this week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIPβ¦β108Jan 28, 2026Updated 9 months ago
- Band structure unfolding made easy!β70Jul 6, 2026Updated 3 months ago
- Atomistic foundation models for materials simulation and discovery. Research previews from Kairos Materials.β61Oct 2, 2026Updated 3 weeks ago
- dataset augmentation for atomistic machine learningβ27Nov 21, 2025Updated 11 months ago
- Wordpress hosting with auto-scaling - Free Trial Offer β’ AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Crystal structure inpaintingβ14Aug 10, 2026Updated 2 months ago
- Defect analysis modules for pymatgenβ68Updated this week
- β18Feb 26, 2026Updated 8 months ago
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermiβ¦β367Updated this week
- ORB forcefield models from Orbital Materialsβ624Sep 26, 2026Updated last month
- β142May 3, 2026Updated 5 months ago
- train and use graph-based ML models of potential energy surfacesβ131Sep 22, 2026Updated last month
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materialsβ45May 28, 2026Updated 5 months ago
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.β608Updated this 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.
- A Python library and command line interface for automated free energy calculationsβ95Oct 11, 2026Updated 2 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentialsβ31Jun 28, 2026Updated 4 months ago
- Menagerie of generative AI models for materials designβ15Nov 11, 2025Updated 11 months ago
- Universal machine-learning models for advanced atomistic simulationsβ250Updated this week
- A Python module implemented in Rust for Phonopyβ11Updated this week
- β43Updated this week
- MACE foundation models (MP, OMAT, mh-1)β317Aug 26, 2026Updated 2 months ago