A python library for calculating materials properties from the PES
☆149Aug 9, 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 materials☆58Aug 4, 2026Updated last week
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆105Jul 2, 2026Updated last month
- Graph deep learning library for materials☆564Updated this week
- atomate2 is a library of computational materials science workflows☆336Aug 3, 2026Updated last week
- An evaluation framework for machine learning models simulating high-throughput materials discovery.☆245Updated this week
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- GRACE models and gracemaker (as implemented in TensorPotential package)☆103Jul 13, 2026Updated 3 weeks ago
- Library for Crystal Symmetry in Rust☆76Updated this week
- Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov☆398Feb 19, 2026Updated 5 months ago
- Code for automated fitting of machine learned interatomic potentials.☆157Updated this week
- DistMLIP: A Distributed Inference Library for Fast, Large Scale Atomistic Simulation☆98Sep 20, 2025Updated 10 months ago
- Tools for machine learnt interatomic potentials☆50Updated this week
- A toolkit for visualizations in materials informatics.☆323Jul 31, 2026Updated last week
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆267Jul 22, 2026Updated 3 weeks ago
- Torch-native, batchable, atomistic simulations.☆483Updated 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.
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆88Updated this week
- dataset augmentation for atomistic machine learning☆26Nov 21, 2025Updated 8 months ago
- ☆18Feb 26, 2026Updated 5 months ago
- Tensor Atomic/Edge Cluster Expansion☆56Updated this week
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated 2 months ago
- train and use graph-based ML models of potential energy surfaces☆128Jul 13, 2026Updated 3 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 6 months ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- Interactive browser visualizations for materials science: crystal structures/molecules, trajectories, convex hulls, phase diagrams, Fermi…☆356Updated 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.
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆69Apr 26, 2026Updated 3 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆275Updated this week
- ORB forcefield models from Orbital Materials☆611Updated this week
- MatterSim: A deep learning atomistic model across elements, temperatures and pressures.☆585Jul 28, 2026Updated 2 weeks ago
- Python for Materials Machine Learning, Materials Descriptors, Machine Learning Force Fields, Deep Learning, etc.☆464Jul 27, 2026Updated 2 weeks ago
- Statistical Mechanics on Lattices☆99Aug 3, 2026Updated last week
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆40Updated this week
- A modular Python framework for deploying, benchmarking, and analyzing state-of-the-art machine learning potentials and simulation workflo…☆27Aug 4, 2026Updated last week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- GPUs on demand by Runpod - Special Offer Available • AdRun AI, ML, and HPC workloads on powerful cloud GPUs—without limits or wasted spend. Deploy GPUs in under a minute and pay by the second.
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 9 months ago
- ☆137May 3, 2026Updated 3 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated 2 years ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 3 weeks ago
- Band structure unfolding made easy!☆67Jul 6, 2026Updated last month
- [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget☆75Apr 5, 2026Updated 4 months ago
- MACE foundation models (MP, OMAT, mh-1)☆287Jul 12, 2026Updated last month