ML-PXRD / CrystalyzeLinks
☆23Updated last year
Alternatives and similar repositories for Crystalyze
Users that are interested in Crystalyze are comparing it to the libraries listed below
Sorting:
- Alchemical machine learning interatomic potentials☆32Updated last year
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆12Updated last year
- Train, fine-tune, and manipulate machine learning models for atomistic systems☆54Updated this week
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- ☆27Updated last year
- ☆18Updated 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.☆38Updated 2 years ago
- Tools for machine learnt interatomic potentials☆42Updated last week
- SLMat: ServerLess Materials Design Toolkit, Preprint: https://doi.org/10.26434/chemrxiv-2024-fqq27☆21Updated 3 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 10 months ago
- An ecosystem for digital reticular chemistry☆52Updated last year
- Microcourses hosted by the Acceleration Consortium for self-driving lab topics.☆35Updated 2 weeks ago
- A software for automating materials science computations☆33Updated 3 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆33Updated 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…☆20Updated last year
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated last year
- dataset augmentation for atomistic machine learning☆23Updated 2 months ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 3 weeks ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- Quick Uncertainty and Entropy via STructural Similarity☆56Updated 3 weeks ago
- PhaseForge is a framework for high-throughput alloy phase diagram prediction using machine learning interatomic potentials (MLIPs) integr…☆57Updated 2 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 5 months ago
- Collection of tutorials to use the MACE machine learning force field.☆51Updated last week
- A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.☆45Updated last year
- Moment Invariants Local Atomic Descriptor☆34Updated last year
- KIM-based Learning-Integrated Fitting Framework for interatomic potentials.☆40Updated 2 weeks ago
- A high-performance software package for training and evaluating machine-learned XC functionals using the CIDER framework☆18Updated last month
- Application of Large Language Models (LLM) for computational materials science - visit jan-janssen.com/LangSim☆81Updated 6 months ago
- ☆42Updated this week