matsML

Huan Tran, huantd@gmail.com

Data

Some datasets of (non-polymer) materials made available

7. Dataset: fp_hoips_S1, fp_hoips_S2a, fp_hoips_S2b, fp_hoips_S3
Description: Fingerprinted datasets used to develop 5 ML models reported for the computed band gap of hybrid organic-inorganic perovskites.
Reference: V. N. Tuoc, Nga T. T. Nguyen, V. Sharma, and T. D. Huan, Probabilistic deep learning approach for targeted hybrid organic-inorganic perovskites, under review (2021).

6. Dataset: APL20_LZP
Description: Triclinic and rhombohedral structures of Lithium Zirconate Phosphates, pure and doped.
Reference: S. Yazdani, R. Kashfi-Sadabad, M. Daniela Morales-Acosta, R. D. Montano, T. N. Vu, H. Tran, M. Zhou, Y. Liu, J. He, and M. T. Pettes, Thermal transport in phase-stabilized lithium zirconate phosphates, Appl. Phys. Lett. 117, 011903 (2020) [pdf].

5. Dataset: JPC20_hoips
Description: Set of lead-free hybrid organic inorganic perovskites with good properties for solar cell applications.
Reference: V. N. Tuoc and T. D. Huan, Lead-free hybrid organic-inorganic perovskites for solar cell applications, J.Chem. Phys. 152, 014104 (2020) [pdf].

4. Dataset: crystals_SnS
Description: Set of 369 low-energy atomic structures of 9 SnxS1-x crystalline solids and associated energy predicted using ab initio structure searches.
Reference: V. N. Tuoc and T. D. Huan, Predicted binary compounds of tin and sulfur, J. Phys. Chem. C 122, 17067 (2018) [pdf].

3. Dataset: crystals_MgSi
Description: Set of 329 low-energy atomic structures of 13 MgxSi1-x crystalline solids and associated energy predicted using ab initio structure searches.
Reference: T. D. Huan, Pressure-stabilized binary compounds of magnesium and silicon, Phys. Rev. Materials 2, 023803 (2018) [pdf].

2. Dataset: PRB16_hoips
Description: Set of atomic structures predicted for some hybrid organic inorganic perovskites.
Reference: T. D. Huan, V. N. Tuoc, and N. V. Minh, Layered structures of organic/inorganic hybrid halide perovskites, Phys. Rev. B 93, 094105 (2016) [pdf].

1. Datasets: molecs_CH4, molecs_CH3NHOH.
Description: Each dataset contains 10,000 non-equilibrium (perturbed) atomic configurations (of either of CH4 or CH3-NH-OH molecule) and associated energy computed using BigDFT and norm-conserving HGH pseudopotentials.
Reference: Huan Tran, unpublished.