machine-learning 23 molecular-dynamics 14 materials-science 9 force-fields 7 atomistic-simulations 5 deep-learning 5 pytorch 4 computational-chemistry 3 mlip 3 machine-learning-interatomic-potentials 3 materials-informatics 3 equivariant-gnn 2 interatomic potentials 2 molecular dynamics 2 equivariant-neural-networks 2 materials 2 lammps 2 machine-learning-potentials 2 quantum-chemistry 2 jax 2 physics-informed-neural-networks 2 graph-neural-networks 2 mlips 2 clifford-algebra 2 physics 2 chemistry 2 drug-discovery 2 atomistic-machine-learning 1 atomistic-models 1 library 1 ai-for-science 1 benchmarking 1 materials-modelling 1 kim 1 validation 1 neural-networks 1 equivariant-networks 1 neural-network-potentials 1 calphy 1 free energy 1 LAMMPS 1 free-energy 1 molecules 1 benchmark-framework 1 free-energy-calculations 1 thermodynamic-calculations 1 amorphous-solids 1 liquid-mixtures 1 packmol 1 high-throughput 1 apple-silicon 1 benchmark 1 mlx 1 mace 1 huggingface 1 collaboration 1 data-version-control 1 machine-learned interatomic potential 1 mlff 1 reproducibility 1 testing-framework 1 computational-physics 1 equivariant neural networks 1 cartesian-tensors 1 triton-kernels 1 phonons 1 symmetry 1 equivariance 1 pantea 1 cuda 1 hip 1 kokkos 1 jaxip 1 conformal-prediction 1 deeponet 1 density-functional-theory 1 equation-discovery 1 flax 1 flax-nnx 1 fourier-neural-operator 1 gaussian-processes 1 neural-operators 1 pinn 1 python 1 scientific-machine-learning 1 sciml 1 uncertainty-quantification 1