TRI-AMDD / piroLinks
Software for evaluating pareto-optimal synthesis pathways
☆25Updated last year
Alternatives and similar repositories for piro
Users that are interested in piro are comparing it to the libraries listed below
Sorting:
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆21Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated last year
- An ecosystem for digital reticular chemistry☆52Updated last year
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆26Updated 3 years ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆20Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 8 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆54Updated last month
- ☆18Updated 2 years ago
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated 2 years ago
- Alchemical machine learning interatomic potentials☆32Updated last year
- Charge equilibration method for crystal structures☆15Updated 3 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- DARA: Data-driven automated Rietveld analysis for powder XRD phase search and refinement☆29Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- A collection of files related to machine learning force fields☆23Updated 2 years ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆44Updated last week
- ☆19Updated 8 years ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆38Updated 2 years ago
- This repository contains the official PyTorch implementation of MatRIS.☆16Updated last month
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- Python interface for the zeo++ package☆15Updated 4 months ago
- Python package to interact with high-dimensional representations of the chemical elements☆47Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- A software for automating materials science computations☆33Updated 2 months ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated last week
- Basic sanity checks for MOFs.☆33Updated 2 years ago
- ☆27Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago
- ☆25Updated 2 years ago