jschrier / SynthGPT
Code and Data for "Large Language Models for Inorganic Synthesis Prediction"
☆26Updated 7 months ago
Alternatives and similar repositories for SynthGPT:
Users that are interested in SynthGPT are comparing it to the libraries listed below
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆26Updated last year
- An ecosystem for digital reticular chemistry☆47Updated 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 9 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- ☆22Updated 2 years ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 8 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated 10 months ago
- Mirror of http://zeoplusplus.org/☆9Updated 6 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- ☆32Updated 4 years ago
- Basic sanity checks for MOFs.☆26Updated last year
- CoRE-MOF as a Python package☆16Updated 4 months ago
- ☆13Updated last year
- A molecular simulation package integrating MLFFs in MOFs for DAC☆24Updated last month
- ☆16Updated 8 months ago
- ☆26Updated 3 months ago
- Split a MOF into its building blocks.☆22Updated 2 years ago
- ☆25Updated 5 months ago
- MLP training for molecular systems☆46Updated last week
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- Shared repo for trajectory analysis and infrastructure development☆18Updated last year
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆16Updated 5 months ago
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆10Updated last year
- A software for automating materials science computations☆30Updated this week
- MACE-OFF23 models☆31Updated 2 months ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆30Updated 3 months ago
- ☆13Updated last year
- AiiDA workflows for the LSMO laboratory at EPFL☆10Updated last year
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆37Updated this week