Robert Wexler's Projects
Computational Chemistry From Scratch
This project provides benchmark-performances for materials science applications including Artificial Intelligence (AI), Electronic Structure (ES), Force-field (FF), Quantum Computation (QC) and Experiments (EXP) methods.
Convert dynamical matrix files from Quantum Espresso ph.x to phonon dispersion data files suitable for visualization in Grace
Nested Sampling code
Converts Quantum Espresso Output Files to AXSF Files
A flexible platform for high-throughput, database-driven computational materials science and quantum chemistry.
Personal website and blog
Calculates zero point energy from QUANTUM ESPRESSO dynamical matrix files