Multi-Threaded Bader Charge Partitioning
☆17Mar 17, 2026Updated last month
Alternatives and similar repositories for bader-rs
Users that are interested in bader-rs are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Threaded implementation of grid-based Bader charge analysis.☆17Oct 19, 2023Updated 2 years ago
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- Primer of crystal symmetry and space group☆17Jan 7, 2026Updated 3 months ago
- Python version ofthe BandUP code☆28Oct 14, 2024Updated last year
- A Pymatgen IO module for setting up OpenMM simulations.☆11Mar 15, 2024Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- ☆10Sep 26, 2025Updated 6 months ago
- Topological Analysis for Molecular Systems☆17Feb 7, 2019Updated 7 years ago
- A lightweight python package for reading and writing VASP ML_AB files☆45Feb 24, 2025Updated last year
- Comprehensive input/output validator. Made with the purpose of ensuring VASP calculations are compatible with Materials Project data, wit…☆14Jan 23, 2026Updated 2 months ago
- A graph database tool for experimental data in materials science and chemistry.☆19Jan 7, 2025Updated last year
- ☆66Oct 8, 2024Updated last year
- This git repository will serve as a companion to a forthcoming chapter in "Quantum Chemistry in the Age of Machine Learning"☆14Jul 22, 2024Updated last year
- Free energy calculators by Bayesian-inspired nested sampling and other integration techniques☆23Mar 26, 2026Updated 3 weeks ago
- Ab initio simulator for thermal transport and lattice anharmonicity☆188Mar 4, 2026Updated last month
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- create wavefunction file from selected spin, kpoint and band index in VASP wavecar☆14Jan 24, 2022Updated 4 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆45Oct 17, 2025Updated 6 months ago
- Material of the seminar "Julia for Materials Modelling"☆30Jun 23, 2023Updated 2 years ago
- A collection of tips, scripts, tools, and files to enable a better workflow for phonon calculations using VASP and phonopy.☆35Aug 19, 2022Updated 3 years ago
- ☆38Oct 8, 2019Updated 6 years ago
- 🌟 [NeurIPS '25 Spotlight] Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics …☆95Apr 12, 2026Updated last week
- This is the repository of code and data for paper "Machine learning-enabled chemical space exploration of all-inorganic perovskites for p…☆11Sep 23, 2024Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆23Nov 27, 2020Updated 5 years ago
- ☆10Jul 6, 2023Updated 2 years ago
- Wordpress hosting with auto-scaling - Free Trial • AdFully Managed hosting for WordPress and WooCommerce businesses that need reliable, auto-scalable performance. Cloudways SafeUpdates now available.
- Wannier-orbital Basis Suite Towards Electronic-Structure Reconstruction☆15Sep 5, 2023Updated 2 years ago
- Graph-building for AtomicGraphNets☆12Nov 20, 2023Updated 2 years ago
- Automatically exported from code.google.com/p/pyrbf☆11May 4, 2015Updated 10 years ago
- A simple python/numpy script for calculating successive Brillouin zones of lattices.☆10Nov 20, 2016Updated 9 years ago
- SIMPLE-NN(SNU Interatomic Machine-learning PotentiaL packagE – version Neural Network)☆48Jan 27, 2022Updated 4 years ago
- My attempt to make neovim more rust friendly from an IDE perspective while trying to not do all of the things!☆12Oct 3, 2020Updated 5 years ago
- C++ code to compute normalized associated Legendre polynomials and spherical harmonics☆17Sep 15, 2016Updated 9 years ago
- A conda-smithy repository for lammps.☆10Mar 16, 2026Updated last month
- Software for evaluating pareto-optimal synthesis pathways☆24Jun 10, 2024Updated last year
- 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.
- Python package for matrix storage and operations on hetnets☆14Mar 30, 2023Updated 3 years ago
- ☆46Jul 6, 2018Updated 7 years ago
- The Wren sits on its Roost in the Aviary.☆62Updated this week
- Graph neural network prediction of electronic Hamiltonians in atomic orbital representation with many body messages☆30Apr 7, 2026Updated last week
- Alchemical machine learning interatomic potentials☆34Nov 8, 2024Updated last year
- Code for the Selected Columns of the Density Matrix suite of algorithms☆14Dec 7, 2018Updated 7 years ago
- Some ongoing projects in Zhu's group☆28Mar 31, 2024Updated 2 years ago