gncs / botnetLinks
Code for the paper titled "The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials".
☆15Updated last year
Alternatives and similar repositories for botnet
Users that are interested in botnet are comparing it to the libraries listed below
Sorting:
- Deep Learning Potential model with Symmetry Invariant and Equivariant Descriptor☆17Updated last year
- MACE-OFF23 models☆59Updated last year
- AIMNet2: Fast and accurate machine-learned interatomic potential for molecular dynamics simulations☆63Updated this week
- MLP training for molecular systems☆56Updated 3 weeks ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆49Updated 2 years ago
- A universal ML model to predict molecular dynamics trajectories with long time steps☆34Updated 2 weeks ago
- This is a simple but efficient implementation of PaiNN-model for constructing machine learning interatomic potentials☆25Updated 3 years ago
- A SQLModel-based repository dedicated to helping users access the PostgreSQL-based qm9star database more easily in a Python environment.☆13Updated 7 months ago
- A library for building equivariant neural networks and a zoo of implementations & examples.☆31Updated 3 years ago
- ☆52Updated 3 years ago
- ☆18Updated last year
- AIMNet-NSE model☆47Updated 2 years ago
- Implementing PaiNN in Pytorch Geometric☆14Updated 3 years ago
- [NeurIPS 2024] source code for "A Recipe for Charge Density Prediction"☆39Updated last year
- Flow matching for accelerated simulation of atomic transport☆56Updated 3 months ago
- Algorithms to analyze and predict molecular structures☆24Updated 7 months ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆22Updated 7 months ago
- [ICLR 2025] Official Implementation of "Towards Fast, Specialized Machine Learning Force Fields: Distilling Foundation Models via Energy …☆21Updated 9 months ago
- tmQM dataset files☆63Updated 10 months ago
- Force-field-enhanced Neural Networks optimized library☆81Updated last month
- byteff source code☆78Updated 11 months ago
- MOPAC wrapper providing the PM6-ML correction☆21Updated 7 months ago
- ☆32Updated 2 years ago
- Enhanced sampling methods for molecular dynamics simulations☆42Updated 3 years ago
- Training Neural Network potentials through customizable routines in JAX.☆62Updated 6 months ago
- The ANI-1ccx and ANI-1x data sets, coupled-cluster and density functional theory properties for organic molecules.☆68Updated 3 years ago
- OpenMM plugin for simulating electrochemical systems☆21Updated last year
- A Newtonian message passing network for deep learning of interatomic potentials and forces☆45Updated this week
- A Python library for constructing polymer topologies and coordinates☆18Updated 4 months ago
- Equivariant GNN for the prediction of atomic multipoles up to quadrupoles.☆30Updated 3 years ago