Publications from the Materials Informatics group
Journal Article (6)
1.
Journal Article
10 (1), 263 (2024)
Automated optimization and uncertainty quantification of convergence parameters in plane wave density functional theory calculations. npj Computational Materials 2.
Journal Article
10 (1), 261 (2024)
From electrons to phase diagrams with machine learning potentials using pyiron based automated workflows. npj Computational Materials 3.
Journal Article
187 (11), 110065 (2021)
A fully automated approach to calculate the melting temperature of elemental crystals. Computational Materials Science 4.
Journal Article
102 (10), 100101(R) (2020)
Anharmonic free energy of lattice vibrations in fcc crystals from a mean-field bond. Physical Review B 5.
Journal Article
163, pp. 24 - 36 (2019)
pyiron: An integrated development environment for computational materials sciences. Computational Materials Science 6.
Journal Article
27 (2), 025007 (2019)
Transferability of interatomic potentials for molybdenum and silicon. Modelling and Simulation in Materials Science and Engineering Talk (22)
7.
Talk
High-throughput optimization of finite temperature phase stabilities: Concepts and application. ICAMS Advanced Discussions, virtual, Bochum, Germany (2021)
8.
Talk
High-throughput optimization of finite temperature phase stabilities: Concepts and application. Thermec'2021, Virtual Conference, Graz, Austria (2021)
9.
Talk
pyiron – an integrated development environment for material science. CECAM Workshop, virtual, Lausanne, Switzerland (2021)
10.
Talk
pyiron – an integrated development environment for ab initio thermodynamics. Potential Workshop, ICAMS, virtual, Bochum, Germany (2021)
11.
Talk
Pyiron – an integrated development environment for simulation workflows. CECAM Summer School in 2020: “Simulation Workflows in Materials Modelling (SWiMM 2020)”, CECAM HQ – École Polytechnique Fédérale de Lausanne, Virtual Meeting, Lausanne, Switzerland (2021)
12.
Talk
High-throughput optimization of finite temperature phase stabilities: Concepts and application. Coffee with Max Planck, virtual seminar organized by the MPIE, Düsseldorf, Germany (2021)
13.
Talk
High-throughput optimization of finite temperature phase stabilities: Concepts and application. Coffee with Max Planck, virtual seminar organized by the MPIE, Düsseldorf, Germany (2021)
14.
Talk
High-throughput optimization of finite temperature phase stabilities: Concepts and application. IMWF Stuttgart, Colloquium Materials , virtual, Stuttgart, Germany (2020)
15.
Talk
pyiron – an integrated development environment for ab initio thermodynamics. AMS Seminar, virtual, Bochum, Germany (2020)
16.
Talk
Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. NIST Workshop, virtual, Rockville, MD, USA (2020)
17.
Talk
Modeling crystal growth and materials design in high dimensional chemical and structural configuration spaces. German Conference on Crystal Growth DKT 2020, München/Garching, Germany (2020)
18.
Talk
Materials Design in High Dimensional Chemical and Structural Configuration Spaces. TMS 2020 Annual Meeting & Exhibition, San Diego, CA, USA (2020)
19.
Talk
Construction and exploitation of large ab initio data spaces to design materials with superior mechanical properties. MRS-J: Materials Research Meeting 2019, Yokohama, Japan (2019)
20.
Talk
Automated ab-initio Determination of Materials Properties at finite Temperatures with pyiron. CNLS Seminar, Los Alamos, NM, USA (2019)