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We present an equivariant neural network for predicting vibrational and phonon modes of molecules and periodic crystals, respectively.
Über die quantenmechanik der elektronen in kristallgittern
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Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
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URL https://doi.org/10.1007%2F978-3-540-32899-5
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Restoring the density-gradient expansion for exchange in solids and surfaces
Perdew, J. P. et al · 2008
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Triple excitations in state-specific multireference coupled cluster theory: Application of mk-mrccsdt and mk-mrccsdt-n methods to model systems
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Marder, M. P · 2010
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Bartók, A. P., Payne, M. C., Kondor, R. & Csányi, G · 2010
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First-principles calculations of born effective charges and spontaneous polarization of ferroelectric bismuth titanate
Roy, A., Prasad, R., Auluck, S. & Garg, A · 2010
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Perturbative triples corrections in state-specific multireference coupled cluster theory
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Lindorff-Larsen, K., Piana, S., Dror, R. O. & Shaw, D. E · 2011
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Commentary: The materials project: A materials genome approach to accelerating materials innovation
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Phonon-glass electron-crystal thermoelectric clathrates: Experiments and theory
Takabatake, T., Suekuni, K., Nakayama, T. & Kaneshita, E · 2014
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Electronic structure and biaxial strain in rbhgf 3 {\mathrm{rbhgf}}_{3} perovskite and hybrid improper ferroelectricity in (na,rb)hg2f6 and (k,rb)hg2f6 superlattices
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Geiger, M. & Smidt, T · 2022
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Batatia, I., Kovács, D. P., Simm, G. N. C., Ortner, C. & Csányi, G · 2022
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Chen, C. & Ong, S. P · 2022
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Adams, D. J. & Passerone, D · 2016
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Zhang, L., Han, J., Wang, H., Car, R. & E, W · 2018
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Bradbury, J. et al · 2018
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Petretto, G. et al · 2018
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Charge order landscape and competition with superconductivity in kagome metals
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e3nn/e3nn-jax repository on github (2023)
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Direct prediction of inelastic neutron scattering spectra from the crystal structure
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Universal machine learning for the response of atomistic systems to external fields
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