653 dependents
| Package | Description | Downloads/month |
|---|---|---|
| A code to generate atomic structure with symmetry | 614K | |
| Quick Uncertainty and Entropy from STructural Similarity | 588K | |
| Materials science with Python at the atomic-scale | 554K | |
| SevenNet - a graph neural network interatomic potential package supporting effic... | 445K | |
| quacc is a flexible platform for computational materials science and quantum che... | 432K | |
| pytorch implementation of dftd2 & dftd3 | 423K | |
| MatterSim: A deep learning atomistic model across elements, temperatures and pre... | 418K | |
| NequIP is a code for building E(3)-equivariant interatomic potentials | 371K | |
| CLuster Expansion in Atomistic Simulation Environment | 358K | |
| A Python package for creating feature transformations in applications of machine... | 333K | |
| ASE-DB backends | 307K | |
| This add-on to pymatgen provides tools for analyzing diffusion in materials. | 292K | |
| FAIR Chemistry's library of machine learning methods for chemistry | 272K | |
| Python interface for VASP | 100K | |
| A Pythonic approach to cluster expansions | 85K | |
| [ICML'26] Phonon fine-tuning (PFT) and [NeurIPS'25 AI4Mat] Nequix: Training a fo... | 85K | |
| A suite of tools for working with training datasets for interatomic potentials | 83K | |
| MACE - Fast and accurate machine learning interatomic potentials with higher ord... | 69K | |
| Python package to aid materials design and informatics | 46K | |
| Pretrained universal neural network potential for charge-informed atomistic mod... | 45K | |
| ORB forcefield models from Orbital Materials | 40K | |
| SchNetPack - Deep Neural Networks for Atomistic Systems | 33K | |
| An evaluation framework for machine learning models simulating high-throughput m... | 32K | |
| Python API wrapping the AFLUX API language for AFLOW library. | 31K | |
| Saddle point optimization for molecular systems | 30K | |
| MatGL is a framework for graph deep learning for materials science. | 27K | |
| MatID is a Python package for identifying and analyzing atomistic systems based ... | 26K | |
| NepTrainKit is a Python package for visualizing and manipulating training datase... | 19K | |
| Gaussian Process Regression Surrogate Models for Accelerating Data Generation | 17K | |
| Create atomistic structures with ASE, rdkit and packmol | 16K | |
| a python package for computing magnetic interaction parameters | 15K | |
| 15K | ||
| Mine MOF oxidation states and featurize metal sites. | 14K | |
| diffusion models for material generation | 14K | |
| Scientific computing tools for data analysis. | 14K | |
| 13K | ||
| For on-the-fly active learning of interatomic potentials | 13K | |
| Defect analysis and vacancy calculation for materials science | 12K | |
| High-order force constants for the masses | 12K | |
| Python library written in C++ for calculation of local atomic structural environ... | 12K | |
| TUI tool for rapid crystal structure prediction using MLIPs | 12K | |
| Atomistic Line Graph Neural Networks https://atomgptlab.github.io/alignn/ https... | 11K | |
| doped is a Python software for the generation, pre-/post-processing and analysis... | 11K | |
| Defect structure-searching employing chemically-guided bond distortions | 10K | |
| an automatic reaction network generator for reactive molecular dynamics simulati... | 10K | |
| Train, fine-tune, and manipulate machine learning models for atomistic systems | 10K | |
| A package for processing PubChem data and managing a database of chemical compou... | 10K | |
| Example usage of Exabyte.io platform through its RESTful API: programmatically c... | 10K | |
| Tools for machine learnt interatomic potentials | 9K | |
| Extend NeXus for experiments and characterization in Materials Science and Mater... | 9K |
