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) | 8.698 | 12.689 | 12.354 | 90.00 | 102.42 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.260 | 12.402 | 12.408 | 90.00 | 101.06 | 90.00 | -923.688 eV | 1.41% | Download CIF |
| MACE-OFF | P21/c (14) | 8.278 | 12.650 | 12.163 | 90.00 | 101.69 | 90.00 | -105728.962 kJ/mol | 1.18% | Download CIF |
| UMA Best | P21/c (14) | 8.624 | 12.640 | 12.331 | 90.00 | 102.19 | 90.00 | -921.633 eV | 0.26% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.295 | 12.300 | 12.447 | 90.00 | 101.67 | 90.00 | -923.677 eV | 1.48% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.213 | 12.284 | 12.464 | 90.00 | 101.56 | 90.00 | -105728.942 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.568 | 12.338 | 12.690 | 90.00 | 102.38 | 90.00 | -921.556 eV | 1.17% | 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.