zubatyuk / aimnet2Links
AIMNet2: Fast, accurate and transferable neural network interatomic potential
☆18Updated 10 months ago
Alternatives and similar repositories for aimnet2
Users that are interested in aimnet2 are comparing it to the libraries listed below
Sorting:
- Mindless molecule generator in a Python package.☆38Updated 2 months ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆21Updated 2 months ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆33Updated 3 years ago
- Automated reaction discovery and dataset generation with the growing string method☆20Updated 5 years ago
- Zero Shot Molecular Generation via Similarity Kernels☆23Updated 2 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- ☆20Updated 3 years ago
- Computational Chemistry☆22Updated last month
- fast functionalisation of molecules☆37Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆23Updated last month
- Force-field-enhanced Neural Networks optimized library☆57Updated 3 weeks ago
- ☆24Updated 3 weeks ago
- OMNI-P2x: A universal neural network potential for excited states☆11Updated 3 months ago
- Python program for modelling and simulating polymers.☆39Updated last month
- A light-weight PyTorch extension for equivariant deep learning☆17Updated 6 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 4 months ago
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆44Updated 2 months ago
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated 3 weeks ago
- A Python package for data-mining the QM9 dataset☆18Updated 5 months ago
- ☆20Updated 2 years ago
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆17Updated 4 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- ☆17Updated 10 months ago
- ☆27Updated 2 years ago
- Training Neural Network potentials through customizable routines in JAX.☆44Updated last month
- Infrastructure to implement and train NNPs☆18Updated this week
- Molecular Property Prediction using GP with a SOAP kernel☆21Updated 4 years ago
- Run OpenMM with forces provided by any Python program☆36Updated 8 months ago
- Absolute solvation free energy calculations with OpenFF and OpenMM☆23Updated 8 months ago
- metallocage construction and binding affinity calculations☆14Updated 2 years ago