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 | P21/c (14) | 14.142 | 6.855 | 22.421 | 90.00 | 126.39 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.164 | 6.733 | 21.501 | 90.00 | 124.14 | 90.00 | -1184.013 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 13.996 | 6.769 | 22.294 | 90.00 | 126.95 | 90.00 | -114646.285 kJ/mol | 0.53% | Download CIF |
| UMA Best | P21/c (14) | 14.145 | 6.853 | 22.427 | 90.00 | 126.42 | 90.00 | -1179.508 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.053 | 6.812 | 22.178 | 90.00 | 126.91 | 90.00 | -1183.180 eV | 0.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.949 | 6.822 | 22.400 | 90.00 | 127.73 | 90.00 | -114646.304 kJ/mol | 0.45% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.095 | 6.854 | 22.455 | 90.00 | 126.63 | 90.00 | -1179.468 eV | 0.11% | 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.