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 10 months ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆46Updated 3 weeks ago
- Python package to interact with high-dimensional representations of the chemical elements☆44Updated this week
- A molecular simulation package integrating MLFFs in MOFs for DAC☆36Updated last month
- MatTen: Equivariant Graph Neural Nets for Tensorial Properties of Materials☆39Updated last week
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆25Updated 3 years ago
- 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
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆22Updated 6 months ago
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated 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 10 months ago
- Python interface for the zeo++ package☆14Updated last month
- Alchemical machine learning interatomic potentials☆32Updated 10 months ago
- Fair and transparent benchmark of machine learning interatomic potentials (MLIPs), beyond basic error metrics https://openreview.net/foru…☆68Updated 2 weeks ago
- Heat-conductivity benchmark test for foundational machine-learning potentials☆27Updated 2 months ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- Charge equilibration method for crystal structures☆14Updated 2 years ago
- A collection of files related to machine learning force fields☆21Updated last year
- Active Learning for Machine Learning Potentials☆58Updated last month
- Create new MOFs by combining generative AI and simulation on HPC☆25Updated 2 weeks ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆95Updated last month
- Phonons from ML force fields☆23Updated 2 months ago
- ☆28Updated 2 months ago
- An ecosystem for digital reticular chemistry☆50Updated last year
- Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.☆37Updated 2 years ago
- Quick Uncertainty and Entropy via STructural Similarity☆49Updated this week
- Chemically Directed Atom Swap Hopping -- Crystal structure prediction by swapping atoms in unfavourable chemical environments☆22Updated 2 years ago
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆28Updated this week
- ☆26Updated last year
- An algorithm to match crystal structures atom-to-atom☆53Updated 2 years ago