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. Author manuscript; available in PMC: 2017 Sep 22.
Published in final edited form as: Nature. 2017 Mar 22;543(7647):657–664. doi: 10.1038/nature21419

Figure 2. From structure prediction to energy–structure–function maps.

Figure 2

a–d, CSP energy-density plots for a, T0; b, T1; c, T2, and; d, P2, where each point corresponds to a computed crystal structure. T2, c, and P2, d, structures selected from the leading edge of the energy also shown. The symbols are color coded by pore channel dimensionality, assessed using a CH4 probe radius, 1.7 Å. e–h, Energy–structure–function (ESF) maps showing the calculated methane deliverable capacities for e, T0; f, T1; g, T2, and; h, P2, projected onto the energy-density plot. Symbols color coded by deliverable capacity (v STP/v, 65–5.8 bar, 298 K).