kjappelbaum / ml_molsimLinks
Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
☆28Updated last year
Alternatives and similar repositories for ml_molsim
Users that are interested in ml_molsim are comparing it to the libraries listed below
Sorting:
- MLP training for molecular systems☆54Updated 2 weeks ago
- AutoTST: A framework to perform automated transition state theory calculations☆43Updated last year
- A wrapper to run xtb inside Gaussian.☆23Updated 5 years ago
- tmQM dataset files☆54Updated 6 months ago
- The architector python package - for 3D metal complex design. C22085☆68Updated last month
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆54Updated last month
- Automated calculation of cavity in molecular cages☆21Updated 6 months ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- A fully featured ASE calculator for xTB☆21Updated 11 months ago
- An ecosystem for digital reticular chemistry☆50Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- ☆61Updated last month
- ☆23Updated 2 years ago
- ☆48Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated 3 weeks ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 4 years ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆25Updated 10 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆31Updated last year
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆57Updated this week
- ☆51Updated last year
- ☆26Updated 3 weeks ago
- ☆61Updated 2 months ago
- Chemical intuition for surface science in a package.☆39Updated last week
- Deep Modeling for Molecular Simulation, two-day virtual workshop, July 7-8, 2022☆53Updated 3 years ago
- Basic sanity checks for MOFs.☆30Updated 2 years ago
- ☆28Updated 3 years ago
- AIMNet-NSE model☆46Updated last year
- ☆17Updated 11 months ago
- Create atomistic structures with ASE, rdkit and packmol☆15Updated this week