HEM Structure Comparison Viewer
Compare the original crystal structure against 6 MLIP-relaxed structures and their energies.
Data sourced from the ASE SQLite HEM molecular crystal database.
1 Interactive Structure Viewer (JSmol)
2 Lattice & Energy Comparison
Best match is the relaxed method with the lowest lattice-deviation score versus Original: average relative deviation of a/b/c plus angular deviation of alpha/beta/gamma normalized by 180 degrees. Energies are not used because methods are not on the same scale.
| Method | Space Group | a (Å) | b (Å) | c (Å) | α (°) | β (°) | γ (°) | Energy | Match Score | CIF |
|---|---|---|---|---|---|---|---|---|---|---|
| Original | P-1 (2) | 9.857 | 11.005 | 11.018 | 87.98 | 78.25 | 68.55 | - | - | Download CIF |
| MACE | P-1 (2) | 9.782 | 10.912 | 11.113 | 89.15 | 68.08 | 79.52 | -752.097 eV | 2.48% | Download CIF |
| MACE-OFF | P-1 (2) | 9.635 | 10.739 | 10.910 | 88.49 | 79.17 | 69.37 | -84153.901 kJ/mol | 1.15% | Download CIF |
| UMA Best | P-1 (2) | 9.872 | 11.022 | 11.033 | 88.00 | 78.28 | 68.56 | -749.440 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.445 | 10.979 | 11.270 | 93.02 | 110.40 | 97.30 | -752.132 eV | 7.22% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.473 | 10.761 | 10.904 | 90.62 | 98.71 | 109.39 | -84153.891 kJ/mol | 7.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.726 | 11.035 | 11.084 | 90.04 | 110.20 | 99.57 | -749.432 eV | 6.39% | Download CIF |
Energies are shown in their native units from the ASE database; MACE-OFF and GAFF+MACE-OFF are reported in kJ/mol, while the other methods are in eV. Values rounded.