43 dependents
| Package | Description | Downloads/month |
|---|---|---|
| MatterSim: A deep learning atomistic model across elements, temperatures and pre... | 418K | |
| DARA: Data-driven Automated Rietveld Analysis for powder XRD phase search and re... | 100K | |
| Crystal Toolkit is a framework for building web apps for materials science and i... | 62K | |
| pyiron_atomistics - an integrated development environment (IDE) for atomistic si... | 9K | |
| convert CIF data to inputs for XAS calculations with Feff, FDMNES, etc | 7K | |
| Universal Research and Scientific Agent | 3K | |
| Machine-Learned Interatomic Potential eXploration | 3K | |
| Masgent: Materials Simulation Agent | 3K | |
| The Scientific experimental simulation library | 2K | |
| MPShips infra dev | 2K | |
| MAterials Machine Learning (maml) is a machine learning library for materials sc... | 2K | |
| Framework to analyze properties of radiation-induced defects in semiconductor ma... | 2K | |
| Compute and analyse point-defect equilibria. | 1K | |
| aimsgb is a python library for generatng the atomic coordinates of periodic grai... | 1K | |
| High-throughput simulation for crystalline interfaces | 835 | |
| atomRDF is a python tool for ontology-based creation, manipulation, and querying... | 807 | |
| A python package for fast building amorphous solids and liquid mixtures from @ma... | 768 | |
| A one-stop-shop for computational spectroscopy | 704 | |
| QUASAR: Quantum Universal Autonomous System for Atomistic Research | 572 | |
| Automated creation and manipulation of chemical reaction networks (CRNs) in hete... | 567 | |
| TAS prediction tool | 490 | |
| Quantum Visualization Interacting Toolkit for Ab-initio Simulations | 455 | |
| MCP Server for Materials Project database - query material properties, crystal s... | 361 | |
| Thermodynamic stability of chemical compound using ML methods. | 324 | |
| Materials structure and properties retrival from various databases. | 319 | |
| A lightweight python package for managing and running atomic simulation workflow... | 276 | |
| First principles workflow | 264 | |
| A Machine Learning package for materials informatics | 261 | |
| mkite: distributed computing platform for high-throughput materials simulations | 219 | |
| AtomProNet: Atomic Data Processing for Neural Network for materials science | 170 | |
| Determine the optimal material properties and volume fractions for each componen... | 156 | |
| Li-ion Intercalation Electrode Materials Exploration using DFT-derived propertie... | 155 | |
| A Python package that implements automatic prediction of electronic band gaps fo... | 143 | |
| Add your description here | 140 | |
| Crystal structure visualization and Materials Project search tool | 139 | |
| A Python package to simplify VASP input files | 130 | |
| VASP automation and analysis using CrewAI framework with MCP support | 97 | |
| A Model Context Protocol server providing tools to search and verify battery mat... | 83 | |
| A VASPsol python helper package to simplify calculations and analysis | 76 | |
| AI Materials Scientist - Analyze atomic surfaces using MLIPs and various microsc... | 76 | |
| This is an augmentation of pymatgen package. It has two components: i) structure... | 72 | |
| A toolkit for parsing, analyzing, and visualizing ReaxFF simulation data. | 60 | |
| AI-driven perovskite solar cell optimization platform with OpenAI Agents SDK | 54 |
