156 citations · 336 across the 15 of their papers we have counts for
15 papers
Correcting DFT formation energies towards experimental accuracy using foundational MLIPs and latent-feature delta-learning
Timo Reents, Marnik Bercx, Giovanni Pizzi
Crystal structure databases curated by high-throughput density functional theory calculations typically serve as the starting point for computational materials discovery efforts. T…
Score-based diffusion models for accurate crystal-structure inpainting and reconstruction of hydrogen positions
Timo Reents, Arianna Cantarella, Marnik Bercx +2
Generative AI models, such as score-based diffusion models, have recently advanced the field of computational materials science by enabling the generation of new materials with des…
MC3D: The Materials Cloud computational database of experimentally known stoichiometric inorganics
Sebastiaan P. Huber, Michail Minotakis, Marnik Bercx +7
DFT is a widely used method to compute properties of materials, which are often collected in databases and serve as valuable starting points for further studies. In this article, w…
Making atomistic materials calculations accessible with the AiiDAlab Quantum ESPRESSO app
Xing Wang, Edan Bainglass, Miki Bonacci +23
Despite the wide availability of density functional theory (DFT) codes, their adoption by the broader materials science community remains limited due to challenges such as software…
Massive Atomic Diversity: a compact universal dataset for atomistic machine learning
Arslan Mazitov, Sofiia Chorna, Guillaume Fraux +4
The development of machine-learning models for atomic-scale simulations has benefited tremendously from the large databases of materials and molecular properties computed in the pa…
A Python workflow definition for computational materials design
Jan Janssen, Janine George, Julian Geiger +8
Numerous Workflow Management Systems (WfMS) have been developed in the field of computational materials science with different workflow formats, hindering interoperability and repr…
Accurate and efficient protocols for high-throughput first-principles materials simulations
Gabriel de Miranda Nascimento, Flaviano José dos Santos, Marnik Bercx +3
Advancements in theoretical and algorithmic approaches, workflow engines, and an ever-increasing computational power have enabled a novel paradigm for materials discovery through f…
First-principles Hubbard parameters with automated and reproducible workflows
Lorenzo Bastonero, Cristiano Malica, Eric Macke +4
We introduce an automated, flexible framework (aiida-hubbard) to self-consistently calculate Hubbard and parameters from first-principles. By leveraging density-functional…
Charting the landscape of Bardeen-Cooper-Schrieffer superconductors in experimentally known compounds
Marnik Bercx, Samuel Poncé, Yiming Zhang +8
We perform a high-throughput computational search for novel phonon-mediated superconductors, starting from the Materials Cloud 3-dimensional structure database of experimentally kn…
The rule of four: anomalous stoichiometries of inorganic compounds
Elena Gazzarrini, Rose K. Cersonsky, Marnik Bercx +2
Why are materials with specific characteristics more abundant than others? This is a fundamental question in materials science and one that is traditionally difficult to tackle, gi…
How to verify the precision of density-functional-theory implementations via reproducible and universal workflows
Emanuele Bosoni, Louis Beal, Marnik Bercx +42
In the past decades many density-functional theory methods and codes adopting periodic boundary conditions have been developed and are now extensively used in condensed matter phys…
Common workflows for computing material properties using different quantum engines
Sebastiaan P. Huber, Emanuele Bosoni, Marnik Bercx +23
The prediction of material properties through electronic-structure simulations based on density-functional theory has become routinely common, thanks, in part, to the steady increa…
Accelerated Discovery of Efficient Solar-cell Materials using Quantum and Machine-learning Methods
Kamal Choudhary, Marnik Bercx, Jie Jiang +3
Solar-energy plays an important role in solving serious environmental problems and meeting high-energy demand. However, the lack of suitable materials hinders further progress of t…
Exceeding the Shockley-Queisser limit within the detailed balance framework
Marnik Bercx, Rolando Saniz, Bart Partoens +1
The Shockley-Queisser limit is one of the most fundamental results in the field of photovoltaics. Based on the principle of detailed balance, it defines an upper limit for a single…
First-principles analysis of the efficiency of photovoltaic layers for CuAu-like chalcogenides and silicon
Marnik Bercx, Nasrin Sarmadian, Rolando Saniz +2
Chalcopyrite semiconductors are of considerable interest for application as absorber layers in thin-film photovoltaic cells. When growing films of these compounds, however, they ar…