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) | 7.445 | 33.383 | 8.998 | 90.00 | 124.69 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.564 | 32.143 | 8.766 | 90.00 | 123.88 | 90.00 | -1246.587 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 7.343 | 32.440 | 8.787 | 90.00 | 125.17 | 90.00 | -140935.310 kJ/mol | 1.14% | Download CIF |
| UMA Best | P21/c (14) | 7.324 | 33.331 | 8.865 | 90.00 | 124.11 | 90.00 | -1246.545 eV | 0.60% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.335 | 30.616 | 9.507 | 90.00 | 123.94 | 90.00 | -1246.385 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.112 | 30.927 | 9.558 | 90.00 | 126.12 | 90.00 | -140935.249 kJ/mol | 3.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.339 | 31.202 | 9.605 | 90.00 | 125.80 | 90.00 | -1246.331 eV | 2.55% | 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.