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) | 14.686 | 24.601 | 10.047 | 90.00 | 107.76 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.679 | 24.580 | 10.024 | 90.00 | 108.25 | 90.00 | -2231.976 eV | 0.11% | Download CIF |
| MACE-OFF | P21/c (14) | 14.416 | 24.190 | 10.117 | 90.00 | 108.32 | 90.00 | -308766.395 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 14.690 | 24.604 | 10.050 | 90.00 | 107.76 | 90.00 | -2221.658 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 15.784 | 25.009 | 8.697 | 90.00 | 100.67 | 90.00 | -2231.114 eV | 4.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.707 | 23.774 | 9.637 | 90.00 | 101.44 | 90.00 | -308766.017 kJ/mol | 1.85% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.662 | 24.517 | 10.100 | 90.00 | 107.74 | 90.00 | -2221.078 eV | 0.17% | 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.