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Accurate potential energy surface (PES) descriptions are essential for atomistic simulations of materials.
Lennard-Jones, J. E. Cohesion. Proc. Phil. Soc. 1931
1931
Earlier work this paper cites.
Hill, R. The Elastic Behaviour of a Crystalline Aggregate. Proc. Phys. Soc. A 1952
1952
Earlier work this paper cites.
Kohn, W.; Sham, L. J. Self-consistent equations including exchange and correlation. Phys. Rev. 1965
1965
Earlier work this paper cites.
Daw, M. S.; Baskes, M. I. Embedded-atom method: Derivation and application to impurities, surfaces, and other defects in metals. Phys. Rev. B 1984
1984
Earlier work this paper cites.
Huck, P.; Gunter, D.; Cholia, S.; Winston, D.; N’Diaye, A. T.; Persson, K. User applications driven by the community contribution framework MPContribs in the Materials Project. Concurrency and Computation: Practice and Experience 2016
1993
Earlier work this paper cites.
Kresse, G.; Hafner, J. Ab initio
1993
Earlier work this paper cites.
Kresse, G.; Hafner, J. Ab initio
1994
Earlier work this paper cites.
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized gradient approximation made simple. Phys. Rev. Lett. 1996
1996
Earlier work this paper cites.
Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio
1996
Earlier work this paper cites.
Kresse, G.; Furthmüller, J. Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set. Computational Materials Science 1996
1996
Earlier work this paper cites.
Bitzek, E.; Koskinen, P.; Gähler, F.; Moseler, M.; Gumbsch, P. Structural Relaxation Made Simple. Phys. Rev. Lett. 2006
2006
Earlier work this paper cites.
Jain, A.; Hautier, G.; Ong, S. P.; Moore, C. J.; Fischer, C. C.; Persson, K. A.; Ceder, G. Formation enthalpies by mixing GGA and GGA + + U U calculations. Phys. Rev. B 2011
2011
Earlier work this paper cites.
Jain, A.; Ong, S. P.; Hautier, G.; Chen, W.; Richards, W. D.; Dacek, S.; Cholia, S.; Gunter, D.; Skinner, D.; Ceder, G.; Persson, K. A. Commentary: The Materials Project: A materials genome approach to accelerating materials innovation. APL Materials 2013
2013
Earlier work this paper cites.
Ong, S. P.; Richards, W. D.; Jain, A.; Hautier, G.; Kocher, M.; Cholia, S.; Gunter, D.; Chevrier, V. L.; Persson, K. A.; Ceder, G. Python Materials Genomics (pymatgen): A robust, open-source python library for materials analysis. Comput. Mater. Sci. 2013
2013
Earlier work this paper cites.
Kingma, D. P.; Ba, J. Adam: A Method for Stochastic Optimization. 2014
2014
Earlier work this paper cites.
de Jong, M.; Chen, W.; Angsten, T.; Jain, A.; Notestine, R.; Gamst, A.; Sluiter, M.; Krishna Ande, C.; van der Zwaag, S.; Plata, J. J.; Toher, C.; Curtarolo, S.; Ceder, G.; Persson, K. A.; Asta, M. Charting the complete elastic properties of inorganic crystalline compounds. Sci. Data 2015
2015
Cited alongside, same era.
Senftle, T. P.; Hong, S.; Islam, M. M.; Kylasa, S. B.; Zheng, Y.; Shin, Y. K.; Junkermeier, C.; Engel-Herbert, R.; Janik, M. J.; Aktulga, H. M.; Verstraelen, T.; Grama, A.; van Duin, A. C. T. The ReaxFF reactive force-field: development, applications and future directions. npj Comput. Mater. 2016
2016
Cited alongside, same era.
Tran, F.; Stelzl, J.; Blaha, P. Rungs 1 to 4 of DFT Jacob’s ladder: Extensive test on the lattice constant, bulk modulus, and cohesive energy of solids. J. Chem. Phys. 2016
2016
Cited alongside, same era.
Shishkin, M.; Sato, H. DFT+U in Dudarev’s formulation with corrected interactions between the electrons with opposite spins: The form of Hamiltonian, calculation of forces, and bandgap adjustments. J. Chem. Phys. 2019
Schmidt, J.; Hoffmann, N.; Wang, H.; Borlido, P.; Carriço, P. J. M. A.; Cerqueira, T. F. T.; Botti, S.; Marques, M. A. L. Machine‐Learning‐Assisted Determination of the Global Zero‐Temperature Phase Diagram of Materials. Advanced Materials 2023
2023
Later among the works it cites.
Ko, T. W.; Ong, S. P. Recent advances and outstanding challenges for machine learning interatomic potentials. Nat. Comput. Sci. 2023
2023
Later among the works it cites.
Simeon, G.; Fabritiis, G. D. TensorNet: Cartesian Tensor Representations for Efficient Learning of Molecular Potentials. Thirty-seventh Conference on Neural Information Processing Systems. 2023
2023
Later among the works it cites.
Merchant, A.; Batzner, S.; Schoenholz, S. S.; Aykol, M.; Cheon, G.; Cubuk, E. D. Scaling deep learning for materials discovery. Nature 2023
2023
Later among the works it cites.
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2019
Cited alongside, same era.
2019
Cited alongside, same era.
Furness, J. W.; Kaplan, A. D.; Ning, J.; Perdew, J. P.; Sun, J. Accurate and Numerically Efficient r 2 SCAN Meta-Generalized Gradient Approximation. J. Phys. Chem. Lett. 2020
2020
Cited alongside, same era.
Qiao, Z.; Welborn, M.; Anandkumar, A.; Manby, F. R.; Miller, I., Thomas F. OrbNet: Deep learning for quantum chemistry using symmetry-adapted atomic-orbital features. J. Chem. Phys. 2020
2020
Cited alongside, same era.
Zimmermann, N. E. R.; Jain, A. Local structure order parameters and site fingerprints for quantification of coordination environment and crystal structure similarity. RSC Adv. 2020
2020
Cited alongside, same era.
Mejía-Rodríguez, D.; Trickey, S. B. Meta-GGA performance in solids at almost GGA cost. Phys. Rev. B 2020
2020
Cited alongside, same era.
Wang, H.-C.; Botti, S.; Marques, M. A. L. Predicting stable crystalline compounds using chemical similarity. npj Computational Materials 2021
2021
Cited alongside, same era.
Chen, C.; Ong, S. P. A universal graph deep learning interatomic potential for the periodic table. Nature Comput. Sci. 2022
2022
Cited alongside, same era.
Batatia, I.; Kovacs, D. P.; Simm, G.; Ortner, C.; Csanyi, G. MACE: Higher Order Equivariant Message Passing Neural Networks for Fast and Accurate Force Fields. Advances in Neural Information Processing Systems. 2022; pp 11423–11436
2022
Cited alongside, same era.
Kothakonda, M.; Kaplan, A. D.; Isaacs, E. B.; Bartel, C. J.; Furness, J. W.; Ning, J.; Wolverton, C.; Perdew, J. P.; Sun, J. Testing the r 2 SCAN Density Functional for the Thermodynamic Stability of Solids with and without a van der Waals Correction. ACS Materials Au 2023
2023
Later among the works it cites.
dos Santos, F. J.; Marzari, N. Fermi energy determination for advanced smearing techniques. Phys. Rev. B 2023
2023
Later among the works it cites.
2024
Later among the works it cites.
2024
Later among the works it cites.
2024
Later among the works it cites.
2024
Later among the works it cites.
2024
Later among the works it cites.
2024
Later among the works it cites.
Zhang, Y.-W.; Sorkin, V.; Aitken, Z. H.; Politano, A.; Behler, J.; Thompson, A. P.; Ko, T. W.; Ong, S. P.; Chalykh, O.; Korogod, D.; others Roadmap for the development of machine learning-based interatomic potentials. Modelling Sim. Mater. Sci. Engr. 2025
2025
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Ganose, A. et al. Atomate2: Modular workflows for materials science. 2025; http://dx.doi.org/10.26434/chemrxiv-2025-tcr5h
2025
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