OpenDDE is a preview release. CLI flags, input/output JSON fields, and released checkpoints may change between versions, and predictions are not guaranteed to be reproducible across releases. It is ...

Creative Commons (CC): This is a Creative Commons license. Attribution (BY): Credit must be given to the creator. Graph Neural Networks (GNNs) have emerged as powerful tools for predicting material ...

This repository contains an implementation of symmetry-adapted Gaussian Process Regression suitable to perform equivariant learning and prediction of the electron density of molecular and ...

We report an educational tool for the upper level undergraduate quantum chemistry or quantum physics course that uses a symbolic approach via the PySyComp Python library. The tool covers both ...

In 1972, the Apollo 16 mission retrieved the first wide-field far-ultraviolet (FUV) imagery of the earth and revealed the vast extent of the terrestrial exosphere, also known as the “geocorona” ...

Although a common occurrence experimentally, in many instances, a detailed picture of crystal nucleation remains unresolved. Computer simulations are helpful for gaining molecular insights regarding ...

The fully atomistic model, ωFQ, based on textbook concepts (Drude theory, electrostatics, quantum tunneling) and recently developed by some of the present authors in Nanoscale, 11, 6004-6015 is ...

What is the best way to pack objects into a container? This simple question, one that is relevant to everyday life, biology, and nanoscience, is easy to state but surprisingly difficult to answer.