Ball-and-stick crystal structure viewer for Python. Publication-quality vector output (SVG, PDF) and trajectory animations (GIF, MP4) via matplotlib, with ASE and pymatgen interoperability.
☆21Sep 1, 2026Updated last month
Alternatives and similar repositories for hofmann
Users that are interested in hofmann are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- A unified package for post-processing optical properties of point defects from first principles calculation.☆12Jul 18, 2026Updated 3 months ago
- Python software that implements the formulation for evaluating the effects of electron-phonon coupling on the optical properties of defec…☆12Sep 30, 2026Updated 3 weeks ago
- electrostatic model sandbox based on the MACE MLIP architecture☆39Updated this week
- ☆15Dec 6, 2024Updated last year
- DefAP is a program developed to facilitate the exploration of a material's defect chemistry. A large number of features are provided and …☆22Apr 30, 2025Updated last year
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- Terminal based crystal structure viewer☆16Jun 19, 2026Updated 4 months ago
- Description, readme and source-files for crystIT, a python based program to calculated complexity measures for crystal structures based o…☆16Dec 24, 2025Updated 10 months ago
- ☆63Sep 16, 2026Updated last month
- We identify a ferroelectric topological structure, termed "dipole spiral," which exhibits a giant intrinsic piezoelectric response (>320 …☆10Aug 28, 2024Updated 2 years ago
- Crystal structure inpainting☆14Aug 10, 2026Updated 2 months ago
- ☆78Jun 17, 2026Updated 4 months ago
- Python package to simulate differential absorption spectra of crystals from first principles☆34Dec 21, 2025Updated 10 months ago
- ☆14Nov 16, 2022Updated 3 years ago
- Library for Crystal Symmetry in Rust☆84Updated this week
- 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.
- ☆13Jun 29, 2025Updated last year
- An application for generating customizable slabs and interfaces for first-principles simulations.☆12Aug 26, 2026Updated last month
- Allegro-pol extends the Allegro architecture to model the electric response of materials☆41May 30, 2026Updated 4 months ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated last year
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆27Aug 27, 2026Updated last month
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 8 months ago
- A python package for fast building amorphous solids and liquid mixtures from @materialsproject computed structures and machine learning i…☆11Apr 22, 2026Updated 6 months ago
- A pymatgen addon for parsing Quantum ESPRESSO files☆34Nov 30, 2024Updated last year
- Band structure unfolding made easy!☆70Jul 6, 2026Updated 3 months ago
- Proton VPN Special Offer - Get 70% off • AdSpecial partner offer. Trusted by over 100 million users worldwide. Tested, Approved and Recommended by Experts.
- A Python toolkit to perform common tensor operations in Continuum Mechanics☆27Updated this week
- Generate isosurface from density data☆15Sep 7, 2026Updated last month
- ☆12Mar 16, 2021Updated 5 years ago
- A lightweight Python package for calculating descriptors of chemical bonding and local electronic structure from Wannier functions.☆13Oct 16, 2026Updated last week
- Automatic construction of wannier functions for any 3D transition metal based system with or without SOC☆15Feb 18, 2022Updated 4 years ago
- This work presents the FALCON (Fast Active Learning for Computational ab initio mOlecular dyNamics) calculator where the ML model is trai…☆13Feb 6, 2026Updated 8 months ago
- Online resource for introduction to crystallography at Imperial College London (MATE40004)☆14Nov 8, 2022Updated 3 years ago
- Lightweight diffusion transformer for crystalline materials discovery☆28Oct 4, 2026Updated 2 weeks ago
- generalized machine learning potential eqnorm☆14Jun 30, 2025Updated last year
- Serverless GPU API endpoints on Runpod - Get Bonus Credits • AdSkip the infrastructure headaches. Auto-scaling, pay-as-you-go, no-ops approach lets you focus on innovating your application.
- Reading binary files generated by CASTEP in Python☆15Oct 15, 2025Updated last year
- ☆14May 26, 2021Updated 5 years ago
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- OMNI-P2x: A universal neural network potential for excited states☆16Mar 19, 2026Updated 7 months ago
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆30Oct 16, 2026Updated last week
- Tools for Phono(3)py power users.☆38Oct 23, 2023Updated 3 years ago
- Bayesian Optimization with multiple tiers of objectives, which can flexibly depend on model inputs and outputs☆14Sep 10, 2025Updated last year