icomse / 9th_workshop_ml_for_moleculesLinks
Repository for 9th I-CoMSE virtual workshop for machine learning for molecules
☆15Updated 5 months ago
Alternatives and similar repositories for 9th_workshop_ml_for_molecules
Users that are interested in 9th_workshop_ml_for_molecules are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆54Updated last month
- Supporting material for the paper "Data driven collective variables for enhanced sampling"☆20Updated last year
- MACE-OFF23 models☆47Updated 8 months ago
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆28Updated last year
- train and use graph-based ML models of potential energy surfaces☆108Updated last week
- tmQM dataset files☆55Updated 7 months ago
- ☆61Updated last month
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 11 months ago
- ☆30Updated 2 years ago
- ☆74Updated 10 months ago
- This python code creates hybrid MD/MC (NAMD/GOMC) simulations for the NVT, NPT, GCMC, and GEMC-NVT ensembles☆43Updated last week
- A Python package to compute and analyze transport properties.☆14Updated 2 months ago
- Repository for material from the 2020 MC/MD Summer Workshop☆13Updated last year
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆71Updated last year
- sTDA-xTB Hamiltonian for ground state☆20Updated 3 years ago
- Program for revealing non-covalent interactions☆34Updated 2 years ago
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- A comprehensive tool for analyzing liquid solvation structure.