kjappelbaum / ml_molsim
Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)
☆26Updated last year
Alternatives and similar repositories for ml_molsim:
Users that are interested in ml_molsim are comparing it to the libraries listed below
- MLP training for molecular systems☆46Updated last week
- ☆26Updated 3 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"☆26Updated 7 months ago
- Python interface for Enhanced Monte Carlo (EMC)☆19Updated last week
- Basic sanity checks for MOFs.☆26Updated last year
- An ecosystem for digital reticular chemistry☆47Updated 7 months ago
- A wrapper to run xtb inside Gaussian.☆20Updated 4 years ago
- ☆22Updated 2 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 7 months ago
- A comprehensive tool for analyzing liquid solvation structure.☆49Updated 8 months ago
- A package for Covalent Organic Frameworks structure assembly based on specific building block, topology and functional groups based on th…☆52Updated this week
- ☆43Updated 2 years ago
- This is the repository corresponding to the TS-tools project.☆22Updated this week
- A fully featured ASE calculator for xTB☆17Updated 5 months ago
- Strategies for the Construction of Neural-Network Based Machine-Learning Potentials (MLPs)☆28Updated 3 years 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
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆50Updated last month
- A python package to deconstruct MOFs into building units, compute porosity, remove unbound guests and compute cheminfomatic data of build…☆18Updated last week
- ☆27Updated 3 years ago
- ☆10Updated this week
- Development of High-Throughput Polymer Network Atomistic Simulation☆20Updated 4 months ago
- ☆46Updated 7 months ago
- ⚛ download and manipulate atomistic datasets☆44Updated 3 months ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago
- tmQM dataset files☆52Updated 3 weeks ago
- Gromacs Topology Files for common Ionic Liquids☆20Updated 4 months ago
- Charge equilibration method for crystal structures☆11Updated 2 years ago
- ☆25Updated 5 months ago
- ☆16Updated 5 months ago