SimonEnsemble / multi-fidelity-BO-of-COFs-for-Xe-Kr-sepsLinks
☆13Updated 2 years ago
Alternatives and similar repositories for multi-fidelity-BO-of-COFs-for-Xe-Kr-seps
Users that are interested in multi-fidelity-BO-of-COFs-for-Xe-Kr-seps are comparing it to the libraries listed below
Sorting:
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- GemNet model in TensorFlow, as proposed in "GemNet: Universal Directional Graph Neural Networks for Molecules" (NeurIPS 2021)☆27Updated 2 years ago
- polyVERSE is a comprehensive repository of informatics-ready datasets curated by the Ramprasad Group.☆25Updated 5 months ago
- ☆34Updated 3 years ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated 2 weeks ago
- rule-based virtual polymer library generator☆46Updated last month
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- MLP training for molecular systems☆54Updated last month
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆23Updated 2 years ago
- ☆15Updated 4 years ago
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆23Updated 6 months ago
- The architector python package - for 3D metal complex design. C22085☆70Updated 2 months ago
- ☆19Updated last year
- ☆48Updated 3 years ago
- ☆34Updated 3 months ago
- A graph neural network for the prediction of bond dissociation energies for molecules of any charge.☆64Updated last month
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆20Updated 6 months ago
- The MOF website for property prediction and community engagement.☆36Updated this week
- ☆34Updated last month
- ☆30Updated 4 years ago
- tmQM dataset files☆56Updated 7 months ago
- ☆10Updated 4 months ago
- MACE-OFF23 models☆48Updated 9 months ago
- Repository for the tmQMg dataset files and analysis scripts.☆15Updated last month
- Basic sanity checks for MOFs.☆31Updated 2 years ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 4 months ago
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- The Block Copolymer Phase Behavior Database (BCDB)☆20Updated last year
- ☆11Updated last month