lamalab-org / PolyMetriXLinks
☆19Updated last week
Alternatives and similar repositories for PolyMetriX
Users that are interested in PolyMetriX are comparing it to the libraries listed below
Sorting:
- The architector python package - for 3D metal complex design. C22085☆64Updated this week
- a curated list of resources for everyone interested in learning about digital chemistry☆25Updated 2 months ago
- Multimodal aid for mining of chemical reactions from PDFs☆24Updated last month
- Quick Reaction Coordinate using Python☆39Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- This is the repository corresponding to the TS-tools project.☆23Updated 2 weeks ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 11 months ago
- TrajCast: Force-Free MD Through Autoregressive Equivariant Networks☆54Updated 3 months ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- A template for Python packages. Developed by the @quantum-accelerators☆62Updated this week
- ☆13Updated 2 years ago
- Synthesis generative model☆47Updated 3 months ago
- ☆50Updated 11 months ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 3 years ago
- SECS is a machine learning framework designed for structure elucidation from spectra such as NMR and IR.☆19Updated this week
- Computational Chemistry☆22Updated 3 weeks ago
- Automated Transition States Builder☆11Updated 2 years ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- ☆17Updated 9 months ago
- Mindless molecule generator in a Python package.☆39Updated last month
- A package for all physics based/related models☆53Updated 10 months ago
- The MOF website for property prediction and community engagement.☆35Updated 3 months ago
- Automated reaction mechanism generator and general boxed molecular dynamics package for accelerated sampling in molecular dynamics simula…☆16Updated 4 years ago
- Fun with P🙂s strings - canonicalize, randomize, dimerize, fingerprint☆34Updated 11 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆89Updated last month
- Quantum to Molecular Mechanics (Q2MM)☆25Updated this week
- DeepStruc is a Conditional Variational Autoencoder which can predict the mono-metallic nanoparticle from a Pair Distribution Function.☆25Updated last year
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- Python program for modelling and simulating polymers.☆39Updated 2 weeks ago