34 citations · 34 across the 2 of their papers we have counts for
3 papers · 1 filter
A Systematic Approach to Generating Accurate Neural Network Potentials: the Case of Carbon
Yusuf Shaidu, Emine Kucukbenli, Ruggero Lot +3
Availability of affordable and widely applicable interatomic potentials is the key needed to unlock the riches of modern materials modelling. Artificial neural network based approa…
The CECAM Electronic Structure Library and the modular software development paradigm
Micael J. T. Oliveira, Nick Papior, Yann Pouillon +34
First-principles electronic structure calculations are very widely used thanks to the many successful software packages available. Their traditional coding paradigm is monolithic,…
Crystal Structure Prediction of Molecular Crystals from First Principles: Are we there yet?
Cong Huy Pham, Emine Kucukbenli, Stefano de Gironcoli
Accurate molecular crystal structure prediction is a fundamental goal in academic and industrial condensed matter research and polymorphism is arguably the biggest obstacle on the…