A deep reinforcement learning agent can relax some Al-Fe crystals in fewer steps than BFGS or conjugate gradient, but the main benchmark is biased because the agent is trained on the test structures.
Ionic Minimization in VASP
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Acceleration of crystal structure relaxation with Deep Reinforcement Learning
A deep reinforcement learning agent can relax some Al-Fe crystals in fewer steps than BFGS or conjugate gradient, but the main benchmark is biased because the agent is trained on the test structures.