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Global Plane Waves From Local Gaussians: Periodic Charge Densities in a Blink
Jonas Elsborg, Felix Ãrtebjerg, Luca Thiede +3
We introduce ELECTRAFI, a fast, end-to-end differentiable model for predicting periodic charge densities in crystalline materials. ELECTRAFI constructs anisotropic Gaussians in rea…
El Agente Sólido: A New Age(nt) for Solid State Simulations
Sai Govind Hari Kumar, Yunheng Zou, Andrew Wang +8
Quantum chemistry calculations are a key component of the materials discovery process. The results from first-principles explorations enable the prediction of material properties p…
A tomographic interpretation of structure-property relations for materials discovery
Raul Ortega-Ochoa, Alán Aspuru-Guzik, Tejs Vegge +1
Recent advancements in machine learning (ML) for materials have demonstrated that "simple" materials representations (e.g., the chemical formula alone without structural informatio…