atomistic-machine-learning / field_schnetLinks
☆19Updated 3 years ago
Alternatives and similar repositories for field_schnet
Users that are interested in field_schnet are comparing it to the libraries listed below
Sorting:
- Machine learning exercises for the MolSim course (http://www.acmm.nl/molsim/molsim2023/index.html)☆27Updated last year
- A wrapper to run xtb inside Gaussian.☆22Updated 4 years ago
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 9 months ago
- open data sets for machine learning pertaining to porous materials☆27Updated last year
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆20Updated last week
- A Package for Parametrization of Molecular Mechanics Force Fields☆32Updated 2 years ago
- ☆57Updated 2 weeks ago
- Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package☆34Updated 2 weeks ago
- OpenMM plugin for simulating electrochemical systems☆19Updated 8 months ago
- MLP training for molecular systems☆47Updated this week
- Partial Charge assignment for Molecular Dynamics☆20Updated 3 months ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆35Updated 10 months ago
- Code and Data for "Large Language Models for Inorganic Synthesis Prediction"☆28Updated 8 months ago
- ☆58Updated last month
- Dynamic Radii Adjustment for COntinuum Solvation☆13Updated 4 months ago
- A Python implementation of the direct MaxFlux method for transition state search☆29Updated 9 months ago
- Development of High-Throughput Polymer Network Atomistic Simulation☆22Updated 6 months ago
- Mindless molecule generator in a Python package.☆24Updated last month
- An ecosystem for digital reticular chemistry☆48Updated 8 months ago
- ☆17Updated 7 months ago
- Quick Reaction Coordinate using Python☆38Updated 11 months ago
- Learning neural network potentials from experimental data via Differentiable Trajectory Reweighting☆31Updated last year
- Automated workflow for generating quantum chemistry calculation of explicitly solvated molecules☆52Updated 2 weeks ago
- Python program for modelling and simulating polymers.☆36Updated 2 weeks ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- A codebase for classical molecular dynamics (MD) simulation setup and results analysis.☆24Updated last year
- Machine learning interatomic potential for condensed-phase reactive chemistry☆19Updated 11 months ago