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) | 9.862 | 16.711 | 12.808 | 90.00 | 126.91 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.806 | 15.825 | 12.722 | 90.00 | 125.09 | 90.00 | -1160.716 eV | 1.26% | Download CIF |
| MACE-OFF | P21/c (14) | 9.731 | 16.227 | 12.637 | 90.00 | 127.28 | 90.00 | -118532.333 kJ/mol | 0.96% | Download CIF |
| UMA Best | P21/c (14) | 9.842 | 16.537 | 12.752 | 90.00 | 126.80 | 90.00 | -1152.102 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.800 | 15.832 | 12.735 | 90.00 | 125.20 | 90.00 | -1160.707 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.665 | 15.943 | 12.600 | 90.00 | 126.44 | 90.00 | -118532.456 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.845 | 16.261 | 12.865 | 90.00 | 126.27 | 90.00 | -1151.996 eV | 0.61% | 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.