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125

496

gpl-3.0

27

Graphics Processing Units Molecular Dynamics

gpu cuda gpumd phonon simulation heat-transport neural-network neuroevolution machine-learning molecular-dynamics physics-simulation high-performance-computing machine-learning-potential natural-evolution-strategies molecular-dynamics-simulation

Created 2017-07-14

4,353 commits to master branch, last one 12 hours ago

11

72

other

3

AI-enhanced computational chemistry

deep-learning kernel-method neural-network machine-learning quantum-chemistry quantum-mechanics artificial-intelligence computational-chemistry kernel-ridge-regression machine-learning-potential quantum-chemistry-programs

Created 2023-08-16

87 commits to main branch, last one 12 days ago

6

39

mit

2

GPU Monte Carlo Simulation Code with a taste of RASPA

cpp gpu cuda sycl adsorption monte-carlo porous-materials classical-simulation metal-organic-frameworks machine-learning-potential

Created 2023-04-18

487 commits to main branch, last one 5 days ago