Sander Vandenhaute
@sanderhaute.bsky.social
Computational physics/chemistry, and some ML
prev: PhD @ Ghent University 🇧🇪, AI researcher @ Orbital Materials 🇬🇧
now: postdoc @ Rotskoff group (Stanford University)
prev: PhD @ Ghent University 🇧🇪, AI researcher @ Orbital Materials 🇬🇧
now: postdoc @ Rotskoff group (Stanford University)
scalable molecular simulation: github.com/molmod/psiflow
scientific: ML potentials, DFT and post-HF calculations, (path-integral) MD, replica exchange, alchemical ΔF , hessians, ...
technical: automated job submission, simple Python, scales to >100 nodes, containerized!
scientific: ML potentials, DFT and post-HF calculations, (path-integral) MD, replica exchange, alchemical ΔF , hessians, ...
technical: automated job submission, simple Python, scales to >100 nodes, containerized!
November 25, 2024 at 6:08 PM
scalable molecular simulation: github.com/molmod/psiflow
scientific: ML potentials, DFT and post-HF calculations, (path-integral) MD, replica exchange, alchemical ΔF , hessians, ...
technical: automated job submission, simple Python, scales to >100 nodes, containerized!
scientific: ML potentials, DFT and post-HF calculations, (path-integral) MD, replica exchange, alchemical ΔF , hessians, ...
technical: automated job submission, simple Python, scales to >100 nodes, containerized!