GitHub

5.DFT_Vasp_for_AIMD.md

Customer stories Events & webinars Ebooks & reports Business insights GitHub Skills ...
GitHub

AI-driven workbench for computational materials science.

CatGo is a desktop application that combines an interactive 3D structure viewer, a natural-language AI assistant (CatBot), a visual DAG workflow engine, and HPC integration into a single tool. It is ...
FintechNewsSG

With 2 Weeks Left, Here’s What Crypto Firms Must Do Before AUSTRAC Tranche 2 Hits

AUSTRAC Tranche 2 compliance starts 1 July 2026. Here's what crypto firms, VASPs and compliance teams must do to be ready in ...
PNAS

Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

The magnetic structure calculations for Eu 4 Sb 2 O were performed with VASP code. The Eu pseudopotential includes 17 electrons in the valence. For the DFT+ U calculations, the parameters were set to ...
PNAS

A unified understanding of minimum lattice thermal conductivity

Lattice thermal conductivity, a fundamental property of materials, plays a vital role in various technological applications, including thermal energy conversion and management. Understanding its lower ...
C&EN

Trimethylaluminum and Oxygen Atomic Layer Deposition on Hydroxyl-Free Cu(111)

§ Birck Nanotechnology Center, Purdue University, West Lafayette, Indiana 47907, United States ∥ Department of Physics, Purdue University, West Lafayette, Indiana 47907, United States Article Views ...