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JuDFTteam/aiida-jutools

Wasmer, Johannes
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

3

Benchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators

Wasmer, Johannes
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
Get full text OpenAccess

4

Curie Temperature Prediction Models of Magnetic Heusler Alloys Using Machine Learning Methods Based on First-Principles Data From Ab-initio KKR-GF Calculations

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

5

Dataset

Density of states of full and inverse Heusler magnetic alloys

Hilgers, Robin
2023

2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

6

Workflow, data processing, data analysis and predictive ML scripts used for DFT-integrated machine learning methodology in combination with the FLAPW code FLEUR

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

7

Preprint

Machine Learning-based estimation and explainable artificial intelligence-supported interpretation of the critical temperature from magnetic ab initio Heusler alloys data

Hilgers, Robin
2023

2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
Get full text OpenAccess

8

Preprint

Application of batch learning for boosting high-throughput ab initio success rates and reducing computational effort required using data-driven processes

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
Get full text OpenAccess

9

Code collection for machine learning assisted materials screening in the search for novel half-metallic Heusler alloys

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

10

Application of Machine-Learning Models and XAI in Materials Science Using Magnetic DFT Data

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

11

Curie Temperature Prediction of Magnetic Heusler Alloys Using Ab-initio Data

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
OpenAccess

12

Relaxed thin film structures of one, two, and three magnetic 3d transition metal layers on FCC noble-metal substrates based on FLAPW PBE calculations

Machine Learning Emulators for First-Principles Simulations of Quantum Materials

Wasmer, Johannes
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
Get full text OpenAccess

13

Dataset

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

14

Magnetic Multilayers: From High-Throughput Ab-initio Calculations to Predictive Machine Learning

Hilgers, Robin
2023

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
Get full text OpenAccess

15

Dataset

ML-ready Curie temperatures and descriptors extracted from the JuHemd database

Hilgers, Robin
2022

2022 (2022) S. 174

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

16

Data processing for the JuHemd database and ML-training and evaluation scripts

Hilgers, Robin
2022

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

17

Benchmark study of symmetry-adapted ML-DFT models for magnetically doped topological insulators

Wasmer, Johannes
2022

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”
Get full text OpenAccess

18

Lecture

SiSc Lab 2022, Project 6. A machine learning playground in quantum mechanical simulation.

Wasmer, Johannes
2022

“...Quanten-Theorie der Materialien; IAS-1 Quanten-Theorie der Materialien...”

19