45 dependents
| Package | Description | Downloads/month |
|---|---|---|
| A simulation package of phonon-phonon interaction related properties | 423K | |
| MatterSim: A deep learning atomistic model across elements, temperatures and pre... | 418K | |
| Heavyweight plotting tools for ab initio calculations | 284K | |
| TUI tool for rapid crystal structure prediction using MLIPs | 12K | |
| Tools for machine learnt interatomic potentials | 9K | |
| pyiron_atomistics - an integrated development environment (IDE) for atomistic si... | 9K | |
| Collection of NOMAD parsers for workflow engines. | 7K | |
| Phonon anharmonicity analysis from molecular dynamics | 6K | |
| do the performance test of ABACUS | 5K | |
| IRSSG is an open-source toolkit for identifying spin space groups and computing ... | 4K | |
| Calculators for materials properties from the potential energy surface. | 3K | |
| Open-source library for analyzing the results produced by ABINIT | 3K | |
| Machine-learning accelerated Atomic Computational Environment for automated Rese... | 3K | |
| The official AiiDA plugin for Phonopy | 2K | |
| A package for performing spin-phonon coupling calculations with openMOLCAS, VASP... | 2K | |
| Crystal Structure Design Software Based on Molecular/Ionic Configuration | 2K | |
| Wrapper/calculator for SPRKKR to be used within ASE (Atomic Simulation Environme... | 1K | |
| AiiDA plugin for vibrational spectoscopy using Quantum ESPRESSO. | 1K | |
| APEX: Alloy Properties EXplorer using simulations | 1K | |
| AiiDAlab QE plugin for vibrational spectoscopies. | 1K | |
| utils for DFT/TB calculation | 1K | |
| A Python Package used for CoRE MOF Database | 1K | |
| symphon: use phonopy to find the irreducible representations of the phonon modes... | 979 | |
| A suite of tools for including enviroment effects in first principal calculation... | 890 | |
| A library to chain the atomic models with applications | 807 | |
| LAMMPS interface for phonon calculations using phonopy | 796 | |
| Electron-phonon code. | 356 | |
| Collective atomic modulation analysis with irreducible space-group representatio... | 336 | |
| Command-Line Interface for Materials Simulations | 329 | |
| anaddb_irreps: use phonopy to find the irreducible representations of the phonon... | 316 | |
| A library for constructing Lattice and other Wannier functions | 315 | |
| First principles workflow | 264 | |
| Fritz Haber Institute Vibrational Simulations | 239 | |
| Atomistic Modelling and Simulation tools for material properties by AMS departme... | 219 | |
| Vizualisation of Atomic Contributions to Phonon Modes | 176 | |
| A clean, modular Python library for phonon analysis | 154 | |
| Material structure processing software based on ASE (Atomic Simulation Environme... | 130 | |
| Cluster expansion tools for alloy and substitutional ionic systems | 121 | |
| Zstar: A code for calculations of Born effective charge and dielectric responses... | 120 | |
| Package to calculate infrared ntensities with the dipole approximation | 117 | |
| Foundation libraries of the PULGON project | 113 | |
| mace model inference package. | 98 | |
| Haber Institute Lattice Dynamics Environment | 89 | |
| Heavy weight plotting tools for ab initio solid-state calculations | 67 | |
| Extract 2nd-, 3rd-, and 4th-order force constants using arbitrary machine-learni... | 3 |
