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Found 8 papers, 5 papers with code
A Recipe for Charge Density Prediction
In density functional theory, charge density is the core attribute of atomic systems from which all chemical properties can be derived.
Learning Interatomic Potentials at Multiple Scales
When running MD, the MTS integrator then evaluates the smaller model for every time step and the larger model less frequently, accelerating simulation.
Accurate Surface and Finite Temperature Bulk Properties of Lithium Metal at Large Scales using Machine Learning Interaction Potentials
The properties of lithium metal are key parameters in the design of lithium ion and lithium metal batteries.
Scaling the leading accuracy of deep equivariant models to biomolecular simulations of realistic size
This work brings the leading accuracy, sample efficiency, and robustness of deep equivariant neural networks to the extreme computational scale.
Fast Uncertainty Estimates in Deep Learning Interatomic Potentials
This incurs a large computational overhead in both training and prediction that often results in order-of-magnitude more expensive predictions.
The Design Space of E(3)-Equivariant Atom-Centered Interatomic Potentials
The rapid progress of machine learning interatomic potentials over the past couple of years produced a number of new architectures.
Learning Local Equivariant Representations for Large-Scale Atomistic Dynamics
This work introduces Allegro, a strictly local equivariant deep learning interatomic potential that simultaneously exhibits excellent accuracy and scalability of parallel computation.
E(3)-Equivariant Graph Neural Networks for Data-Efficient and Accurate Interatomic Potentials
This work presents Neural Equivariant Interatomic Potentials (NequIP), an E(3)-equivariant neural network approach for learning interatomic potentials from ab-initio calculations for molecular dynamics simulations.
