lamalab-org / PolyMetriXLinks
☆18Updated last month
Alternatives and similar repositories for PolyMetriX
Users that are interested in PolyMetriX are comparing it to the libraries listed below
Sorting:
- An ecosystem for digital reticular chemistry☆48Updated 9 months ago
- ☆13Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆29Updated 9 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- a curated list of resources for everyone interested in learning about digital chemistry☆25Updated 3 weeks ago
- ⚛ download and manipulate atomistic datasets☆44Updated 6 months ago
- QM-based enzyme model generation and validation.☆13Updated 9 months ago
- Python parser for generating descriptive graphs from Natural Bond Orbital data ready for use in Graph Neural Networks.☆12Updated last month
- Split a MOF into its building blocks.☆22Updated 2 years ago
- Repository for the tmQMg dataset files and analysis scripts.☆13Updated 3 weeks ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆36Updated 11 months ago
- ☆17Updated 8 months ago
- A package for all physics based/related models☆52Updated 9 months ago
- ☆50Updated 10 months ago
- ☆46Updated 2 years ago
- Multimodal aid for mining of chemical reactions from PDFs☆23Updated 2 weeks ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆13Updated 2 months ago
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆46Updated 2 weeks ago
- ☆25Updated last week
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆87Updated this week
- Algorithms to analyze and predict molecular structures☆19Updated 9 months ago
- ☆16Updated last month
- This is the repository corresponding to the TS-tools project.☆23Updated 2 months ago
- A software for automating materials science computations☆30Updated 2 weeks ago
- ☆40Updated 3 months ago
- Automated creation and manipulation of Chemical Reaction Networks (CRNs) in heterogeneous catalysis, allowing the evaluation of species a…☆30Updated this week
- Python package to interact with high-dimensional representations of the chemical elements☆43Updated last week
- A fully featured ASE calculator for xTB☆20Updated 8 months ago