References
- S. Rauscher, V. Gapsys, M.J. Gajda, M. Zweckstetter, B.L. de Groot and H. Grubmüller, J. Chem. Theory Comput. 11 (11), 5513–5524 (2015).
- R.S. Paton and J.M. Goodman, J. Chem. Inf. Model. 49 (4), 944–955 (2009).
- P. Hohenberg and W. Kohn, Phys. Rev. 136, B864–B871 (1964).
- W. Kohn and L.J. Sham, Phys. Rev. 140, A1133–A1138 (1965).
- J. Behler and M. Parrinello, Phys. Rev. Lett. 98 (14), 146401 (2007).
- A.P. Bartók, J. Kermode, N. Bernstein and G. Csányi, Phys. Rev. X 8 (4), 041048 (2018).
- L. Bonati and M. Parrinello, Phys. Rev. Lett. 121 (26), 265701 (2018).
- A.P. Bartók, M.C. Payne, R. Kondor and G. Csányi, Phys. Rev. Lett. 104 (13), 136403 (2010).
- V.L. Deringer and G. Csányi, Phys. Rev. B 95 (9), 094203 (2017).
- G. Hegde and R.C. Bowen, Sci. Rep. 7 (1), 42669 (2017).
- V. Botu, R. Batra, J. Chapman and R. Ramprasad, J. Phys. Chem. C 121 (1), 511–522 (2016).
- Y. Li, H. Li, F.C. Pickard, B. Narayanan, F.G. Sen, M.K.Y. Chan, S.K.R.S. Sankaranarayanan, B.R. Brooks and B. Roux, J. Chem. Theory Comput. 13 (9), 4492–4503 (2017).
- R. Jinnouchi, F. Karsai and G. Kresse, Phys. Rev. B 100 (1), 014105 (2019).
- Z. Li, J.R. Kermode and A.D. Vita, Phys. Rev. Lett. 114 (9), 096405 (2015).
- K.T. Schütt, F. Arbabzadah, S. Chmiela, K.R. Müller and A. Tkatchenko, Nat. Commun. 8 (1), 13890 (2017).
- T.L. Fletcher and P.L.A. Popelier, Theor. Chem. Acc. 134 (11), 135 (2015).
- T.L. Fletcher and P.L.A. Popelier, J. Comput. Chem. 38 (6), 336–345 (2016).
- T.L. Fletcher and P.L.A. Popelier, J. Comput. Chem. 38 (13), 1005–1014 (2017).
- J.S. Smith, O. Isayev and A.E. Roitberg, Chem. Sci. 8 (4), 3192–3203 (2017).
- S. Chmiela, A. Tkatchenko, H.E. Sauceda, I. Poltavsky, K.T. Schütt and K.R. Müller, Sci. Adv. 3 (5), e1603015 (2017).
- S. Chmiela, H.E. Sauceda, I. Poltavsky, K.R. Müller and A. Tkatchenko, Comput. Phys. Commun.240, 38–45 (2019).
- S. Chmiela, H.E. Sauceda, K.R. Müller and A. Tkatchenko, Nat. Commun. 9 (1), 3887 (2018).
- K. Yao, J.E. Herr, D.W. Toth, R. Mckintyre and J. Parkhill, Chem. Sci. 9 (8), 2261–2269 (2018).
- N. Lubbers, J.S. Smith and K. Barros, J. Chem. Phys. 148 (24), 241715 (2018).
- K.T. Schütt, H.E. Sauceda, P.J. Kindermans, A. Tkatchenko and K.R. Müller, J. Chem. Phys.148 (24), 241722 (2018).
- O.T. Unke and M. Meuwly, J. Chem. Theory Comput. 15 (6), 3678–3693 (2019).
- F.A. Faber, A.S. Christensen, B. Huang and O.A. von Lilienfeld, J. Chem. Phys. 148 (24), 241717 (2018).
- A.S. Christensen, L.A. Bratholm, F.A. Faber and O.A. von Lilienfeld, J. Chem. Phys. 152 (4), 044107 (2020).
- H.E. Sauceda, S. Chmiela, I. Poltavsky, K.R. Müller and A. Tkatchenko, J. Chem. Phys. 150 (11), 114102 (2019).
- L. Zhang, J. Han, H. Wang, R. Car and W. E, Phys. Rev. Lett. 120 (14), 143001 (2018).
- A. Glielmo, P. Sollich and A.D. Vita, Phys. Rev. B 95 (21), 214302 (2017).
- A. Glielmo, C. Zeni and A.D. Vita, Phys. Rev. B 97 (18), 184307 (2018).
- C. Zeni, K. Rossi, A. Glielmo, Á. Fekete, N. Gaston, F. Baletto and A.D. Vita, J. Chem. Phys.148 (24), 241739 (2018).
- T.D. Huan, R. Batra, J. Chapman, C. Kim, A. Chandrasekaran and R. Ramprasad, J. Phys. Chem. C 123 (34), 20715–20722 (2019).
- J. Chapman, R. Batra and R. Ramprasad, Comput. Mater. Sci. 174, 109483 (2020).
- V. Botu, J. Chapman and R. Ramprasad, Comput. Mater. Sci. 129, 332–335 (2017).
- V. Botu and R. Ramprasad, Int. J. Quant. Chem. 115 (16), 1074–1083 (2014).
- T.D. Huan, R. Batra, J. Chapman, S. Krishnan, L. Chen and R. Ramprasad, Npj Comput. Mater. 3 (1), 37 (2017).
- A.P. Bartók, S. De, C. Poelking, N. Bernstein, J.R. Kermode, G. Csányi and M. Ceriotti, Sci. Adv. 3 (12), e1701816 (2017).
- J. Gilmer, S.S. Schoenholz, P.F. Riley, O. Vinyals and G.E. Dahl, arXiv e-prints arXiv:1704.01212 (2017).
- W. Pronobis, A. Tkatchenko and K.R. Müller, J. Chem. Theory Comput. 14 (6), 2991–3003 (2018).
- W. Pronobis, K.T. Schütt, A. Tkatchenko and K.R. Müller, Eur. Phys. J. B 91 (8), 178 (2018).
- L. Verlet, Phys. Rev. 159 (1), 98–103 (1967).
- A.P. Bartók, R. Kondor and G. Csányi, Phys. Rev. B 87 (18), 184115 (2013).
- R. Tibshirani, J. Royal Stat. Soc. 58 (1), 267–288 (1996).
- M. Stone, J. Royal Stat. Soc. 36 (2), 111–133 (1974).
- F. Pedregosa, G. Varoquaux, A. Gramfort, V. Michel, B. Thirion, O. Grisel, M. Blondel, P. Prettenhofer, R. Weiss and V. Dubourg, J. Mach. Learn. Res. 12 (Oct), 2825–2830 (2011).
- A. Laio and M. Parrinello, Proc. Natl. Acad. Sci. U. S. A. 99 (20), 12562–12566 (2002).
- Y. Sugita and Y. Okamoto, Chem. Phys. Lett. 314 (1–2), 141–151 (1999).
- L.E. Givon, T. Unterthiner, N.B. Erichson, D.W. Chiang, E. Larson, L. Pfister, S. Dieleman, G.R. Lee, S. van der Walt, B. Menn, T.M. Moldovan, F. Bastien, X. Shi, J. Schlüter, B. Thomas, C. Capdevila, A. Rubinsteyn, M.M. Forbes, J. Frelinger, T. Klein, B. Merry, N. Merill, L. Pastewka, L.Y. Liu, S. Clarkson, M. Rader, S. Taylor, A. Bergeron, N.H. Ukani, F. Wang, W.K. Lee and Y. Zhou, scikit-cuda 0.5.3: A Python interface to GPU-powered libraries, May 2019.
- A. Klöckner, N. Pinto, Y. Lee, B. Catanzaro, P. Ivanov and A. Fasih, Parallel Comput. 38 (3), 157–174 (2012).
- CP2K version 7.0 (Development Version), the CP2K developers group. CP2K is freely available from <https://www.cp2k.org/>.
- J. Hutter, M. Iannuzzi, F. Schiffmann and J. VandeVondele, Wiley Interdiscip. Rev. Comput. Mol. Sci. 4 (1), 15–25 (2013).
- J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing and J. Hutter, Comput. Phys. Commun. 167 (2), 103–128 (2005).
- S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54 (3), 1703–1710 (1996).
- C. Hartwigsen, S. Goedecker and J. Hutter, Phys. Rev. B 58 (7), 3641–3662 (1998).
- M. Krack, Theor. Chem. Acc. 114 (1–3), 145–152 (2005).
- A.D. Becke, Phys. Rev. A 38 (6), 3098–3100 (1988).
- C. Lee, W. Yang and R.G. Parr, Phys. Rev. B 37 (2), 785–789 (1988).
- S. Nosé, J. Chem. Phys. 81 (1), 511–519 (1984).
- W.G. Hoover, Phys. Rev. A 31 (3), 1695–1697 (1985).
- M. Elstner, D. Porezag, G. Jungnickel, J. Elsner, M. Haugk, T. Frauenheim, S. Suhai and G. Seifert, Phys. Rev. B 58 (11), 7260–7268 (1998).
- D. Porezag, T. Frauenheim, T. Köhler, G. Seifert and R. Kaschner, Phys. Rev. B 51 (19), 12947–12957 (1995).
- P. Eastman, J. Swails, J.D. Chodera, R.T. McGibbon, Y. Zhao, K.A. Beauchamp, L.P. Wang, A.C. Simmonett, M.P. Harrigan, C.D. Stern, R.P. Wiewiora, B.R. Brooks and V.S. Pande, PLOS Comput. Biol. 13 (7), e1005659 (2017).
- D.L. Mobley, C.C. Bannan, A. Rizzi, C.I. Bayly, J.D. Chodera, V.T. Lim, N.M. Lim, K.A. Beauchamp, D.R. Slochower, M.R. Shirts, M.K. Gilson and P.K. Eastman, J. Chem. Theory Comput. 14 (11), 6076–6092 (2018).
- The Open Force Field Initiative. Open Force Field Initiative. <https://openforcefield.org/>.
- J.P. Perdew, K. Burke and M. Ernzerhof, Phys. Rev. Lett. 77 (18), 3865–3868 (1996).