Computational science

LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales

ColabFold: making protein folding accessible to all

Software update: The <scp>ORCA</scp> program system—Version 5.0

Parallel convolutional processing using an integrated photonic tensor core

Model-Free Prediction of Large Spatiotemporally Chaotic Systems from Data: A Reservoir Computing Approach

The Computational 2D Materials Database: high-throughput modeling and discovery of atomically thin crystals

Machine Learning for Accelerating Energy Materials Discovery: Bridging Quantum Accuracy with Computational Efficiency

Convergence of Computational Materials Science and AI for Next-Generation Energy Storage Materials

Machine Learning Interatomic Potentials Enable Molecular Dynamics Simulations of Doped MoS ₂