Automation software for calculating anharmonic phonon properties
☆27Aug 19, 2026Updated last week
Alternatives and similar repositories for auto-kappa
Users that are interested in auto-kappa are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- ☆20Updated this week
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆29Updated this week
- Generator of polynomial machine learning potentials☆22Updated this week
- Python package for calculating thermodynamic potentials from first-principles calculations☆14Dec 22, 2023Updated 2 years ago
- SHRY (Suite for High-throughput generation of models with atomic substitutions implemented by python) is a tool for generating unique ord…☆15Feb 16, 2026Updated 6 months ago
- Managed Database hosting by DigitalOcean • AdPostgreSQL, MySQL, MongoDB, Kafka, Valkey, and OpenSearch available. Automatically scale up storage and focus on building your apps.
- Machine-learning-driven VASP interface using MACE potentials☆51Aug 8, 2026Updated 3 weeks ago
- Materials Science Scripts☆13Aug 28, 2025Updated last year
- Material Potential Library (MatPL) (formerly known as PWMLFF, https://github.com/LonxunQuantum/PWMLFF) is an open-source software package…☆17Updated this week
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44May 28, 2026Updated 3 months ago
- A Benchmarking Framework for Crystal GNNs☆22Jan 3, 2024Updated 2 years ago
- Python program for analyzing the output files of phonopy.☆15Sep 14, 2021Updated 4 years ago
- Wyckoff Transformer: Generation of Symmetric Crystals [ICML 2025]☆32Jun 8, 2026Updated 2 months ago
- Tools for Phono(3)py power users.☆37Oct 23, 2023Updated 2 years ago
- Managed hosting for WordPress and PHP on Cloudways • AdManaged hosting for WordPress, Magento, Laravel, or PHP apps, on multiple cloud providers. Deploy in minutes on Cloudways by DigitalOcean.
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆18Feb 15, 2026Updated 6 months ago
- Tutorial exercises for the OPTIMADE API☆17Sep 27, 2023Updated 2 years ago
- Effective mass calculation with DFT☆16Jan 20, 2026Updated 7 months ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jun 28, 2026Updated 2 months ago
- Sum-of-Gaussians Neural Network (SOG-Net) is a lightweight and versatile framework for integrating long-range interactions into machine l…☆35Dec 23, 2025Updated 8 months ago
- Interfacial Phonon code☆29Jul 31, 2022Updated 4 years ago
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆24Aug 4, 2026Updated 3 weeks ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆202Updated this week
- ☆23Mar 18, 2024Updated 2 years ago
- 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.
- Diffusion models for disordered materials☆22Nov 18, 2025Updated 9 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆124Updated this week
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 6 months ago
- The python implementation of the Stochastic Self-Consistent Harmonic Approximation (SSCHA).☆83Aug 2, 2026Updated 3 weeks ago
- Jupyter notebooks outlining theory and calculations for hot polaron cooling in halide perovskite solar cells☆11Feb 23, 2018Updated 8 years ago
- A cellular automaton for simulation solid state reactions☆18Jul 13, 2026Updated last month
- A crystallographic visualizer for Python, compatible with files from common softwares like Quantum ESPRESSO, VASP, CP2K, etc.☆23Oct 15, 2024Updated last year
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆47Dec 17, 2025Updated 8 months ago
- Generate symmetrized force constants☆30Updated 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.
- Library for Crystal Symmetry in Rust☆77Updated this week
- TDEP Tutorials☆38Jun 1, 2025Updated last year
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆106Jan 28, 2026Updated 7 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆84Jun 29, 2026Updated 2 months ago
- The FPTE package is a collection of tools for finite pressure temperature elastic constants calculation. Features include, but are not l…☆17Jan 19, 2025Updated last year
- A set of tools for mapping and analysing the potential-energy surfaces along phonon modes.☆51May 6, 2024Updated 2 years ago
- CrystalGRW: Generative Modeling of Crystal Structures with Targeted Properties via Geodesic Random Walks☆15May 22, 2026Updated 3 months ago