eltonpan / zeosyn_datasetLinks
ZeoSyn: A Comprehensive Zeolite Synthesis Dataset Enabling Machine-learning Rationalization of Hydrothermal Parameters (ACS Central Science 2024)
☆26Updated 8 months ago
Alternatives and similar repositories for zeosyn_dataset
Users that are interested in zeosyn_dataset are comparing it to the libraries listed below
Sorting:
- A text-guided diffusion model for crystal structure generation☆62Updated last month
- train and use graph-based ML models of potential energy surfaces☆99Updated 2 weeks ago
- MACE-OFF23 models☆40Updated 5 months ago
- Reference implementation of "SpookyNet: Learning force fields with electronic degrees of freedom and nonlocal effects"☆77Updated 3 years ago
- [NeurIPS 2024] Official implementation of the Efficiently Scaled Attention Interatomic Potential☆51Updated 4 months ago
- Algorithms to analyze and predict molecular structures☆19Updated 2 weeks ago
- Generative materials benchmarking metrics, inspired by guacamol and CDVAE.☆40Updated last year
- A unified platform for fine-tuning atomistic foundation models in chemistry and materials science☆49Updated this week
- Generate and predict molecular electron densities with Euclidean Neural Networks☆48Updated last year
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆105Updated 2 weeks ago
- ☆59Updated 2 months ago
- A public repository collecting links to state of the art QA and evaluation sets for various ML and LLM applications☆98Updated last year
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- ☆46Updated 3 years ago
- Honegumi (骨組み) is an interactive "skeleton code" generator for API tutorials focusing on optimization packages.☆54Updated 3 weeks ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆20Updated last month
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆35Updated 7 months ago
- Active Learning for Machine Learning Potentials☆55Updated last year
- A Large Language Model of the CIF format for Crystal Structure Generation☆112Updated 6 months ago
- Official implementation of DeepDFT model☆80Updated 2 years ago
- A Reinforcement Framework for Inverse Design of MOFs☆30Updated 11 months ago
- Python library for the construction of porous materials using topology and building blocks.☆69Updated last month
- A package for all physics based/related models☆52Updated 10 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆19Updated last year
- A repository for implementing graph network models based on atomic structures.☆85Updated 11 months ago
- MLP training for molecular systems☆49Updated 2 weeks ago
- tmQM dataset files☆53Updated 4 months ago
- A system for rapid identification and analysis of metal-organic frameworks☆57Updated 7 months ago
- LAMMPS pair styles for NequIP and Allegro deep learning interatomic potentials☆47Updated this week
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆30Updated 10 months ago