A Python module for fast computation of 2D and 3D radial distribution functions (RDFs).
☆31Dec 23, 2023Updated 2 years ago
Alternatives and similar repositories for rdfpy
Users that are interested in rdfpy are comparing it to the libraries listed below
Sorting:
- Benchmark for generative models for materials☆35Feb 20, 2026Updated 2 weeks ago
- QuantNBody : a python package for quantum chemistry/physics to manipulate many-body operators and wave functions.☆15Updated this week
- FLOSIC code is used for performing self-interaction corrected (SIC) density functional approximation calculations. Fermi Löwdin orbital i…☆17Sep 11, 2025Updated 5 months ago
- Python implementation of the standard Lanczos Algorithm to find the m "most useful" eigenvalues of a Hermitian matrix.☆12Jul 25, 2022Updated 3 years ago
- Python package for detecting spin space group on top of spglib☆20Oct 29, 2025Updated 4 months ago
- Predict materials properties using only the composition information!☆17Jun 4, 2025Updated 9 months ago
- An Introductory Fortran course delivered by the Imperial College London Early Career Researcher Institute.☆17Nov 14, 2025Updated 3 months ago
- This repository contains the official PyTorch implementation of MatRIS.☆27Nov 7, 2025Updated 4 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Jul 29, 2024Updated last year
- python library for particles tracking in 2D+t and 3D+t scientific images☆16Jun 5, 2024Updated last year
- Curated list of known efforts in collecting and/or curating of chemical/materials data☆23Dec 8, 2020Updated 5 years ago
- Phonons from ML force fields☆23Jul 7, 2025Updated 8 months ago
- More efficient and faster version of pyscal☆28Mar 2, 2026Updated last week
- Generate symmetrized force constants☆26Mar 3, 2026Updated last week
- Example code from shocksolution.com☆93Jun 24, 2019Updated 6 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20May 7, 2020Updated 5 years ago
- Bayesian Particle Instance Segmentation for Electron Microscopy Image Quantification (JCIM 2021).☆23Mar 11, 2024Updated last year
- jobflow-remote is a Python package to run jobflow workflows on remote resources.☆37Feb 27, 2026Updated last week
- Heat-conductivity benchmark test for foundational machine-learning potentials☆30Jan 29, 2026Updated last month
- Random symmetric initialization of crystals☆25Jan 6, 2018Updated 8 years ago
- CatBench - Benchmark Framework of Machine Learning Interatomic Potentials in Adsorption Energy Predictions☆48Dec 3, 2025Updated 3 months ago
- A collection of tips, scripts, tools and files to improve your workflow, or simply help you start with ab initio Molecular Dynamics (AIMD…☆27May 25, 2023Updated 2 years ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆72Feb 5, 2026Updated last month
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- Python course designed for grad students of the Physics & Astronomy department of the University of Western Ontario.☆12Mar 8, 2023Updated 3 years ago
- Utility for applying the distortion symmetry method.☆28Feb 21, 2024Updated 2 years ago
- Point Edge Transformer☆33Sep 28, 2025Updated 5 months ago
- [NeurIPS'25 AI4Mat] Nequix: Training a foundation model for materials on a budget and [arXiv'26] Phonon fine-tuning (PFT)☆69Updated this week
- URL links to phonondb data☆34Feb 16, 2026Updated 3 weeks ago
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Jan 28, 2026Updated last month
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Feb 15, 2026Updated 3 weeks ago
- python workflow toolkit☆43Dec 23, 2025Updated 2 months ago
- Tools for machine learnt interatomic potentials☆44Updated this week
- OVITO Python modifier to compute the Warren-Cowley parameters.☆40Apr 1, 2025Updated 11 months ago
- Global-mean data and analysis of CMIP6 experiments☆10Dec 10, 2019Updated 6 years ago
- Run and manage EMTO-DFT calculations easily with this Python package☆13Jan 10, 2021Updated 5 years ago
- BERTOS: transformer for oxidation state prediction☆15Apr 18, 2025Updated 10 months ago
- The Temperature Dependent Effective Potentials (TDEP) code☆100Feb 18, 2026Updated 2 weeks ago
- Lennard-Jones Molecular Dynamics for beginners☆15Sep 20, 2021Updated 4 years ago