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) | 6.993 | 14.490 | 16.274 | 90.00 | 96.07 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.051 | 14.275 | 15.796 | 90.00 | 98.65 | 90.00 | -1068.027 eV | 1.11% | Download CIF |
| MACE-OFF | P21/c (14) | 6.709 | 14.234 | 15.990 | 90.00 | 99.00 | 90.00 | -122752.668 kJ/mol | 1.53% | Download CIF |
| UMA Best | P21/c (14) | 6.859 | 14.470 | 16.231 | 90.00 | 97.68 | 90.00 | -1064.471 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.111 | 14.274 | 15.697 | 90.00 | 99.54 | 90.00 | -1068.044 eV | 1.44% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.669 | 14.150 | 16.119 | 90.00 | 98.24 | 90.00 | -122752.549 kJ/mol | 1.52% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.791 | 14.461 | 16.241 | 90.00 | 97.28 | 90.00 | -1064.370 eV | 0.66% | 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.