Python interface for the zeo++ package
☆18Jun 25, 2026Updated last month
Alternatives and similar repositories for pyzeo
Users that are interested in pyzeo are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- zeo++ fork of the LSMO☆24Dec 19, 2022Updated 3 years ago
- Licensed under Academic Non-Commercial Share-Alike License☆19Sep 3, 2025Updated 11 months ago
- Charge equilibration method for crystal structures☆17Dec 16, 2022Updated 3 years ago
- Compilation of code employed in the construction and analysis of the MOSAEC database.☆16Feb 6, 2025Updated last year
- JAX implementation of the NequIP neural network interatomic potential☆17Feb 24, 2026Updated 5 months ago
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- ☆25Mar 8, 2023Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆61Sep 26, 2025Updated 10 months ago
- A collection of files related to machine learning force fields☆25Oct 25, 2023Updated 2 years ago
- A Python library to apply the Marginal Standard Error Rule (MSER) for transient regime detection and truncation on Grand Canonical Monte …☆30May 8, 2025Updated last year
- ASE framework for Monte Carlo simulations with machine learned interatomic potentials☆28Jul 15, 2026Updated 3 weeks ago
- An example repository for creating a nomad distribution with custom plugins.☆14Updated this week
- A collection of tools I created related to the molecular simulations package RASPA.☆12Dec 4, 2023Updated 2 years ago
- ☆14Updated this week
- A repository to hold forcefields for molecular mechanics calculations with RASPA☆19Mar 27, 2025Updated last year
- Open source password manager - Proton Pass • AdSecurely store, share, and autofill your credentials with Proton Pass, the end-to-end encrypted password manager trusted by millions.
- Reproduction of CGCNN for predicting material properties☆28Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆48Oct 17, 2025Updated 9 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆25Aug 3, 2026Updated last week
- The first diffusion model for inorganic materials that explicitly incorporates electronic structure information☆23Updated this week
- GPU Monte Carlo Simulation Code with a taste of RASPA☆97Updated this week
- Mirror of http://zeoplusplus.org/☆15May 3, 2018Updated 8 years ago
- Implementation for AtomMOF: All-Atom Flow Matching for MOF-Adsorbate Structure Prediction☆16Feb 15, 2026Updated 5 months ago
- Simulates molecular adsorption and diffusion on nanoporous materials.☆19Apr 28, 2026Updated 3 months ago
- MOFSimBench: Evaluating universal machine learning interatomic potentials in metal-organic framework molecular modeling☆44Dec 17, 2025Updated 7 months 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.
- Unsupervised landmark analysis for jump detection in molecular dynamics simulations.☆13Jan 12, 2021Updated 5 years ago
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- CUDA implementations of MACE models☆23Aug 19, 2025Updated 11 months ago
- BET Surface Identification - a program that fully implements the rouquerol criteria☆16Jul 6, 2023Updated 3 years ago
- Python package containing a variety of distance functions for crystals, as well as evaluation metrics for crystal generation.☆32Jun 22, 2026Updated last month
- A python class for parsing VASP XDATCAR from molecular dynamics☆26Mar 22, 2026Updated 4 months ago
- An ecosystem for digital reticular chemistry☆52Sep 10, 2024Updated last year
- Python Workflow Definition - workflow interoperability for aiida, jobflow and pyiron☆19Updated this week
- Library for Crystal Symmetry in Rust☆76Aug 3, 2026Updated last week
- GPU virtual machines on DigitalOcean Gradient AI • AdGet to production fast with high-performance AMD and NVIDIA GPUs you can spin up in seconds. The definition of operational simplicity.
- ☆18Feb 1, 2023Updated 3 years ago
- High-throughput DFT of MOFs using ASE/VASP☆31May 22, 2023Updated 3 years ago
- Alchemical machine learning interatomic potentials☆36Nov 8, 2024Updated last year
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆165Nov 15, 2025Updated 8 months ago
- A Benchmarking Framework for Crystal GNNs☆21Jan 3, 2024Updated 2 years ago
- Official repository for CrystalX, a geometric deep learning system for routine single-crystal structure analysis.☆26Apr 25, 2026Updated 3 months ago
- This repository contains neccessary code to train AnisoNet, an equivariant graph neural network for predicting dielectric tensors of crys…☆14Feb 20, 2026Updated 5 months ago