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) | 10.950 | 4.290 | 16.459 | 90.00 | 117.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.796 | 4.154 | 15.883 | 90.00 | 116.53 | 90.00 | -474.772 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 11.429 | 3.709 | 16.465 | 90.00 | 116.03 | 90.00 | -63654.653 kJ/mol | 3.10% | Download CIF |
| UMA Best | P21/c (14) | 10.950 | 4.291 | 16.462 | 90.00 | 117.17 | 90.00 | -473.028 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.919 | 3.690 | 16.168 | 90.00 | 113.83 | 90.00 | -474.738 eV | 4.41% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.545 | 3.613 | 16.467 | 90.00 | 113.57 | 90.00 | -63654.634 kJ/mol | 3.88% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.464 | 4.531 | 16.478 | 90.00 | 116.61 | 90.00 | -473.077 eV | 1.75% | 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.