☆73May 4, 2023Updated 2 years ago
Alternatives and similar repositories for vasp-interactive
Users that are interested in vasp-interactive are comparing it to the libraries listed below
Sorting:
- Active Learning for Machine Learning Potentials☆66Feb 3, 2026Updated 3 weeks ago
- Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook - based o…☆36Feb 23, 2026Updated last week
- New ASE compliant Python interface to VASP☆144Jan 31, 2026Updated last month
- Python package to simulate differential absorption spectra of crystals from first principles☆33Dec 21, 2025Updated 2 months ago
- quacc is a flexible platform for computational materials science and quantum chemistry that is built for the big data era.☆247Feb 23, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- A Python suite for manipulating VASP input and output☆49Nov 6, 2025Updated 3 months ago
- Python Multiscale Thermochemistry Toolbox (pMuTT)☆48Jul 13, 2025Updated 7 months ago
- A Python package for estimating diffusion properties from molecular dynamics simulations.☆77Feb 15, 2026Updated 2 weeks ago
- Reproduction of CGCNN for predicting material properties☆23Feb 2, 2026Updated last month
- Python library written in C++ for calculation of local atomic structural environment☆69Sep 4, 2024Updated last year
- A python library for calculating materials properties from the PES☆131Feb 23, 2026Updated last week
- A module to obtain and visualize k-vector coefficients and obtain band paths in the Brillouin zone of crystal structures☆154Jan 31, 2026Updated last month
- A general parser for VASP☆15Feb 24, 2026Updated last week
- Sparse Gaussian Process Potentials☆28Sep 29, 2025Updated 5 months ago
- Dealing with slabs for first principles calculations of surfaces☆65Sep 17, 2023Updated 2 years ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Apr 8, 2024Updated last year
- SLABCC: Total energy correction code for charged periodic slab models. Project is currently maintained at https://codeberg.org/meisam/sla…☆17Jan 28, 2025Updated last year
- Visualizations☆14Jan 10, 2022Updated 4 years ago
- Gaussian and Lorentzian smearing of simulated spectra☆44Oct 8, 2024Updated last year
- A lightweight python package for reading and writing VASP ML_AB files☆44Feb 24, 2025Updated last year
- AMPtorch: Atomistic Machine Learning Package (AMP) - PyTorch☆61Jul 16, 2023Updated 2 years ago
- Package to perform automatic bonding analysis with the program Lobster in the field of computational materials science and quantum chemis…☆114Updated this week
- ☆73Mar 19, 2021Updated 4 years ago
- Thermodynamic Phase Diagram Generator☆58Mar 5, 2022Updated 3 years ago
- Python module for drawing and rendering beautiful atoms and molecules using Blender.☆185Dec 9, 2025Updated 2 months ago
- An algorithm to match crystal structures atom-to-atom☆53Feb 27, 2023Updated 3 years ago
- atomate2 is a library of computational materials science workflows☆283Updated this week
- A Benchmarking Framework for Crystal GNNs☆20Jan 3, 2024Updated 2 years ago
- Quick tools for materials chemistry☆19May 29, 2024Updated last year
- Python package to analyse electron density & electrostatic potential grids☆89Jan 10, 2026Updated last month
- pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.☆49Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆22Feb 17, 2023Updated 3 years ago
- ☆11Nov 3, 2019Updated 6 years ago
- Course repository for 06-623☆13Mar 31, 2020Updated 5 years ago
- Spring 2024 - Data Science and Machine Learning in Chemical Engineering☆12Feb 14, 2024Updated 2 years ago
- An ASE-friendly implementation of the amorphous-to-crystalline (a2c) workflow.☆18Oct 19, 2025Updated 4 months ago
- SevenNet - a graph neural network interatomic potential package supporting efficient multi-GPU parallel molecular dynamics simulations.☆226Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆42Oct 17, 2025Updated 4 months ago