LeMat-Bulk: aggregating, and de-duplicating quantum chemistry materials databases
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arXiv
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| Auteurs principaux: | , , , , , , , , , , , , |
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| Format: | Preprint |
| Publié: |
2025
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| _version_ | 1866914142512742400 |
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| author | Siron, Martin Djafar, Inel Ramlaoui, Ali Fayette, Etienne du Rossello, Amandine Fako, Edvin McDermott, Matthew Therrien, Felix Barroso-Luque, Luis Cipcigan, Flaviu Schwaller, Philippe Wolf, Thomas Duval, Alexandre |
| author_facet | Siron, Martin Djafar, Inel Ramlaoui, Ali Fayette, Etienne du Rossello, Amandine Fako, Edvin McDermott, Matthew Therrien, Felix Barroso-Luque, Luis Cipcigan, Flaviu Schwaller, Philippe Wolf, Thomas Duval, Alexandre |
| contents | The rapid expansion of materials science databases has driven machine learning-based discovery while also posing challenges in data integration, duplication, and interoperability. Robust standardization and de-duplication methods are needed to address these issues and streamline materials research. We present LeMat-Bulk, a unified dataset combining Materials Project, OQMD, and Alexandria, encompassing over 5.3 million PBE-calculated materials and also representing the largest collection of PBESol and SCAN functional calculations. Our methodology standardizes calculations across databases that utilize different parameters, effectively addressing redundancy and enhancing cross-compatibility. To de-duplicate, we propose a hashing function which we termed the Bonding Algorithm Weisfeiller-Lehman (BAWL). We comprehensively benchmark this fingerprint under atomic noise, lattice strain, and symmetry transformations, demonstrating that it outperforms existing fingerprinting techniques such as SLICES, and CLOUD in robustness while offering greater computational efficiency than similarity-based approaches such as Pymatgen's StructureMatcher. Additionally, the fingerprint facilitates the analysis of functional-dependent trends (PBE, PBESol, SCAN) offering a scalable framework for data-driven materials science. |
| format | Preprint |
| id |
arxiv_https___arxiv_org_abs_2511_05178 |
| institution | arXiv |
| publishDate | 2025 |
| record_format | arxiv |
| spellingShingle | LeMat-Bulk: aggregating, and de-duplicating quantum chemistry materials databases Siron, Martin Djafar, Inel Ramlaoui, Ali Fayette, Etienne du Rossello, Amandine Fako, Edvin McDermott, Matthew Therrien, Felix Barroso-Luque, Luis Cipcigan, Flaviu Schwaller, Philippe Wolf, Thomas Duval, Alexandre Materials Science The rapid expansion of materials science databases has driven machine learning-based discovery while also posing challenges in data integration, duplication, and interoperability. Robust standardization and de-duplication methods are needed to address these issues and streamline materials research. We present LeMat-Bulk, a unified dataset combining Materials Project, OQMD, and Alexandria, encompassing over 5.3 million PBE-calculated materials and also representing the largest collection of PBESol and SCAN functional calculations. Our methodology standardizes calculations across databases that utilize different parameters, effectively addressing redundancy and enhancing cross-compatibility. To de-duplicate, we propose a hashing function which we termed the Bonding Algorithm Weisfeiller-Lehman (BAWL). We comprehensively benchmark this fingerprint under atomic noise, lattice strain, and symmetry transformations, demonstrating that it outperforms existing fingerprinting techniques such as SLICES, and CLOUD in robustness while offering greater computational efficiency than similarity-based approaches such as Pymatgen's StructureMatcher. Additionally, the fingerprint facilitates the analysis of functional-dependent trends (PBE, PBESol, SCAN) offering a scalable framework for data-driven materials science. |
| title | LeMat-Bulk: aggregating, and de-duplicating quantum chemistry materials databases |
| topic | Materials Science |
| url | https://arxiv.org/abs/2511.05178 |