richardjgowers / zeoplusplusView external linksLinks
Mirror of http://zeoplusplus.org/
☆13May 3, 2018Updated 7 years ago
Alternatives and similar repositories for zeoplusplus
Users that are interested in zeoplusplus are comparing it to the libraries listed below
Sorting:
- predicting charges on MOF atoms via a message passing MOFs☆24Aug 18, 2020Updated 5 years ago
- This is the proof of concept, how a relatively unsophisticated statistical model trained on the large MPDS dataset predicts physical prop…☆11Oct 31, 2024Updated last year
- Computational experiments using SMACT for materials design☆11Jul 3, 2020Updated 5 years ago
- Global Spectra Deconvolution + Peak optimizer☆13Nov 19, 2025Updated 2 months ago
- The Core Scientific Dataset Model (CSDM): A versatile and light-weight file-format for scientific datasets.☆18Dec 10, 2025Updated 2 months ago
- Visualization for TRI materials network data☆17Jul 18, 2023Updated 2 years ago
- zeo++ fork of the LSMO☆23Dec 19, 2022Updated 3 years ago
- ☆19Jun 29, 2017Updated 8 years ago
- MaterialsCoord: infrastructure to benchmark crystal structure coordination algorithms☆20Mar 13, 2023Updated 2 years ago
- Toolkit using the Atomistic Simulation Environment (ASE)☆20May 7, 2020Updated 5 years ago
- Classical molecular simulation code☆159Jul 13, 2024Updated last year
- Python code for the paper Bayesian Optimization of Nanoporous Materials.☆22Mar 3, 2023Updated 2 years ago
- BoundLess Objective-free eXploration (BLOX) for discovery of out-of-trend materials☆25May 28, 2020Updated 5 years ago
- A system for rapid identification and analysis of metal-organic frameworks☆69Dec 7, 2025Updated 2 months ago
- ☆69Apr 7, 2021Updated 4 years ago
- MatID is a python package for identifying and analyzing atomistic systems based on their structure. MatID is designed to help researchers…☆23Nov 28, 2023Updated 2 years ago
- Materials Transformers☆25Feb 4, 2023Updated 3 years ago
- ☆31Aug 3, 2021Updated 4 years ago
- hrtem lattice fringe image analysis algorithms - developed for carbon nanostructure analysis☆10Jan 9, 2026Updated last month
- Python library for the construction of porous materials using topology and building blocks.☆84May 28, 2025Updated 8 months ago
- SciPy-based kd-tree with periodic boundary conditions☆38Aug 25, 2016Updated 9 years ago
- This code deals with MD trajectory from VASP. It calculates lattice parameters, RMSD, and coordination number and also generates .xyz out…☆11Oct 11, 2021Updated 4 years ago
- This software package simulates the reduction of graphene oxide and calculates the optical response of the generated sp2 domains☆11Dec 22, 2016Updated 9 years ago
- A framework that predicts the molecular structure when given Infrared and 13C Nuclear magnetic resonance spectra without referring to any…☆10Jan 17, 2024Updated 2 years ago
- The QMOF Database: A database of quantum-mechanical properties for metal-organic frameworks.☆158Nov 15, 2025Updated 3 months ago
- A scalable and versatile library to generate representations for atomic-scale learning☆83Jan 11, 2024Updated 2 years ago
- Generating k-point grids with the best folding ratio or fewest irreducible k-points for a given density☆40Aug 12, 2024Updated last year
- ⚗️ matador is an aggregator, manipulator and runner of first-principles calculations, written with a bent towards battery 🔋 electrode ma…☆35Feb 1, 2026Updated 2 weeks ago
- ☆37Dec 16, 2021Updated 4 years ago
- Python library for generation of MOFs, COFs, Zeolites...☆35Nov 27, 2025Updated 2 months ago
- Python3 script to create Voronoi tessellations (mosaic pattern) on images☆10May 25, 2019Updated 6 years ago
- Data for Coordination Complexes for the InChI Identifier☆12May 11, 2021Updated 4 years ago
- Benchmark AFLOW Data Sets for Machine Learning doi.org/10.1007/s40192-020-00174-4☆11Aug 29, 2020Updated 5 years ago
- Interface for Non-Adiabatic Quantum mechanics/molecular mechanics in Solvent☆10Feb 10, 2026Updated last week
- extract third order force constants from TDEP output☆10Jun 22, 2020Updated 5 years ago
- Embedding module for VASP and tools for its use.☆10Feb 20, 2025Updated 11 months ago
- Python-based tool to calculate instantaneous interfaces and concentration/orientation profiles from molecular simulation trajectories in …☆12Nov 5, 2019Updated 6 years ago
- Computing the Committor with the Committor: an Anatomy of the Transition State Ensemble☆12Jul 12, 2024Updated last year
- Curatable database for experimental and theoretical data on solid materials.☆13Sep 21, 2025Updated 4 months ago