zubatyuk / aimnet2Links
AIMNet2: Fast, accurate and transferable neural network interatomic potential
☆18Updated last year
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.☆39Updated last week
- A universal ML model to predict molecular dynamics trajectories with long time steps☆23Updated 3 weeks ago
- Zero Shot Molecular Generation via Similarity Kernels☆28Updated 2 months ago
- Automated reaction discovery and dataset generation with the growing string method☆21Updated 5 years ago
- Computational Chemistry☆24Updated 4 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago
- Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.☆34Updated 3 years ago
- ☆21Updated 3 years ago
- Force-field-enhanced Neural Networks optimized library☆61Updated last month
- OMNI-P2x: A universal neural network potential for excited states☆12Updated 3 weeks ago
- fast functionalisation of molecules☆37Updated 4 years ago
- Accelerating Metadynamics-Based Free-Energy Calculations with Adaptive Machine Learning Potentials☆15Updated 4 years ago
- A Python library for constructing polymer topologies and coordinates☆16Updated last month
- ☆21Updated 2 years ago
- Hückel model + JAX☆13Updated 3 years ago
- This is the repository corresponding to the TS-tools project.☆24Updated 2 months ago
- Python program for modelling and simulating polymers.☆39Updated last month
- autoDIAS: a python tool for an automated Distortion/Interaction Activation Strain Analysis☆19Updated 4 years ago
- ☆25Updated 3 months ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- metallocage construction and binding affinity calculations☆16Updated 2 years ago
- An engine for electrostatic ML embedding for multiscale modelling.☆24Updated last week
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated 5 months ago
- Infrastructure to implement and train NNPs☆21Updated last week
- ☆12Updated 8 months ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆15Updated 7 months ago
- ☆18Updated last year
- Run OpenMM with forces provided by any Python program☆37Updated 10 months ago
- Automated Transition States Builder☆11Updated 2 years ago
- Depiction of Potential Energy Surfaces☆17Updated last month