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JaGeo merged 2 commits into from
Aug 4, 2026
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Clarify description of Pymatgen software #22

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Clarify description of Pymatgen software
JaGeo Aug 4, 2026
074c4ef
Refine chemical heuristics and materials descriptors
JaGeo Aug 4, 2026
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4 changes: 2 additions & 2 deletions _pages/research.md
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Expand Up @@ -16,7 +16,7 @@ Our research is organized around two complementary themes: (i) materials discove
- Inverse design and generative models (e.g., [evaluation of generative models](https://doi.org/10.1088/2515-7639/ae869a))
- Synthesis prediction (e.g., via [co-training and PU learning](https://doi.org/10.1039/D4DD00394B))
- Property forecasting (e.g., for [thermal conductivity via chemical bonding concepts](https://doi.org/10.1002/aidi.70129))
- Chemical heuristics and materials descriptors (e.g., for [bond angle-based features for magnetic predictions](https://doi.org/10.26434/chemrxiv-2025-xj84d/v3))
- Chemical heuristics and materials descriptors (e.g., for [bond angle-based features for magnetic predictions](https://doi.org/10.26434/chemrxiv-2025-xj84d/v3) or for [bonding-based features for thermal conductivity prediction](https://doi.org/10.1002/aidi.70129))
- Automated bonding analysis (e.g., as part of [LobsterPy](https://doi.org/10.21105/joss.06286) and [atomate2](https://doi.org/10.1039/D5DD00019J))
- High-throughput calculations and data generation (e.g., for [our bonding analysis database](https://doi.org/10.1038/s41597-023-02477-5))
- Pre-trained and foundation models for materials discovery (e.g., as part of [MACE-MP-0](https://doi.org/10.1063/5.0297006))
Expand All @@ -35,7 +35,7 @@ Our research is organized around two complementary themes: (i) materials discove

#### Open-Source Software and Research Infrastructures

- Major contributors to the materials analysis [Pymatgen](https://github.com/materialsproject/pymatgen)
- Major contributors to the materials analysis software [Pymatgen](https://github.com/materialsproject/pymatgen)
- Maintenance and development of the workflow library [Atomate2](https://github.com/materialsproject/atomate2)
- Maintenance and joint development of software [autoplex](https://github.com/autoatml/autoplex) for automated training of machine learning interatomic potentials (joint development with the group of [Prof. Volker Deringer](https://www.chem.ox.ac.uk/people/volker-deringer) at the University of Oxford)
- Development of [LobsterPy](https://github.com/JaGeo/LobsterPy) for automated bond analysis
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