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) | 6.423 | 12.245 | 12.969 | 90.00 | 110.90 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.414 | 12.108 | 13.014 | 90.00 | 111.38 | 90.00 | -696.883 eV | 0.31% | Download CIF |
| MACE-OFF | P21/c (14) | 6.253 | 11.997 | 12.565 | 90.00 | 111.54 | 90.00 | -73027.953 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 6.382 | 12.179 | 12.905 | 90.00 | 110.92 | 90.00 | -693.148 eV | 0.28% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.363 | 11.643 | 13.335 | 90.00 | 111.52 | 90.00 | -696.935 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.183 | 12.112 | 12.490 | 90.00 | 112.51 | 90.00 | -73027.957 kJ/mol | 1.57% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.324 | 12.270 | 12.868 | 90.00 | 111.79 | 90.00 | -693.097 eV | 0.50% | 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.