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…☆19Updated 9 months ago
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆14Updated 9 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated 2 weeks ago
- Python interface for the zeo++ package☆12Updated last week
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆20Updated 4 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆45Updated last month
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆18Updated last year
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated last week
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆25Updated 2 years ago
- ☆26Updated 9 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated last week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- ☆18Updated last year
- Alchemical machine learning interatomic potentials☆29Updated 9 months ago
- An ecosystem for digital reticular chemistry☆49Updated 11 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 weeks ago
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- Active Learning for Machine Learning Potentials☆56Updated last week
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- ☆23Updated 2 years ago
- A fully featured ASE calculator for xTB☆21Updated 10 months ago
- A software for automating materials science computations☆31Updated 2 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 4 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆62Updated 2 weeks ago