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:
- ☆17Updated 7 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆19Updated 2 months ago
- Basic sanity checks for MOFs.☆29Updated 2 years ago
- An ecosystem for digital reticular chemistry☆48Updated 9 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- PACMOF is a small and easy to use python library that uses machine Learning to quickly estimate partial atomic charges in metal-organic …☆17Updated last year
- Coarse-graining Hybrid and Inorganic Crystals (CHIC) is a Python package for automating the cleaning-up and coarse-graining of crystals a…☆13Updated 7 months ago
- ☆25Updated 2 weeks ago
- A python library for accessing the ICSD API Client. Under no affiliation with Fitz-Karlsruhe, please see https://icsd.fiz-karlsruhe.de/in…☆19Updated 7 months ago
- ☆25Updated 7 months ago
- ☆17Updated last year
- Solid-state synthesis science analyzer. Thermo, features, ML, and more.☆24Updated 2 years ago
- Alchemical machine learning interatomic potentials☆29Updated 7 months ago
- ☆26Updated 2 weeks ago
- A molecular simulation package integrating MLFFs in MOFs for DAC☆31Updated 2 months ago
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆20Updated last month
- A software for automating materials science computations☆30Updated last week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆29Updated 9 months ago
- Charge equilibration method for crystal structures☆13Updated 2 years ago
- ☆22Updated 2 years ago
- A fully featured ASE calculator for xTB☆18Updated 8 months ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated 2 weeks ago
- Evaluation of universal machine learning force-fields https://doi.org/10.1021/acsmaterialslett.5c00093☆42Updated last month
- Training and evaluating machine learning models for atomistic systems.☆33Updated this week
- CoRE-MOF as a Python package☆17Updated 7 months ago
- a find-and-replace tool for crystal structure models. implements (i) subgraph matching and (ii) point set alignment to search a parent cr…☆17Updated 11 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 10 months ago
- Quick Uncertainty and Entropy via STructural Similarity☆44Updated this week
- A Pymatgen IO module for setting up OpenMM simulations.☆11Updated last year
- ☆26Updated last year