mlip

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GUI for running simulations with machine learning MACE interatomic potential

This repo contains data and scripts for MLIPs for borophene on silver

active-learning n2p2 mlip borophene deppmd nnmp reactive-mlip

A repository containing Gaussian Approximation Potential (GAP) models for 54 elemental nanoclusters across the periodic table.

gaussian nanoclusters mlip

Libraries/modules for the CafChem tools for computational chemistry/drug design.

machinelearning docking cofolding mlip generativemolecules

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