jschrier / SynthGPTLinks
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
☆32Updated last year
Alternatives and similar repositories for SynthGPT
Users that are interested in SynthGPT are comparing it to the libraries listed below
Sorting:
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆41Updated 2 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated last week
- Charge equilibration method for crystal structures☆16Updated 3 years ago
- 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
- An ecosystem for digital reticular chemistry☆52Updated last year
- ☆27Updated last year
- Chemical intuition for surface science in a package.☆44Updated last week
- ☆25Updated 2 years ago
- The architector python package - for 3D metal complex design. C22085☆77Updated last month
- MLP training for molecular systems☆55Updated last month
- Predict the electronic structure and atomic properties (potential energy, forces, and stress tensor) of polymers containing N and/or O.☆22Updated last year
- open data sets for machine learning pertaining to porous materials☆27Updated 2 years ago
- Software for evaluating pareto-optimal synthesis pathways☆24Updated last year
- ☆35Updated 3 years ago
- Python interface for Enhanced Monte Carlo (EMC)☆23Updated 3 months ago
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆41Updated last year
- Basic sanity checks for MOFs.☆35Updated 2 years ago
- Machine-Learned Interatomic Potential eXploration (mlipx) is designed at BASF for evaluating machine-learned interatomic potentials (MLIP…☆96Updated last month
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 8 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆45Updated last month
- Alchemical machine learning interatomic potentials☆32Updated last year
- This is the repository corresponding to the TS-tools project.☆25Updated 4 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated last year
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆29Updated 4 years ago
- A fully featured ASE calculator for xTB☆22Updated last year
- ☆35Updated 3 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆14Updated 2 months ago