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 | C2/c (15) | 19.108 | 7.916 | 15.152 | 90.00 | 124.45 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.212 | 7.866 | 15.004 | 90.00 | 124.40 | 90.00 | -1320.852 eV | 0.36% | Download CIF |
| MACE-OFF | C2/c (15) | 18.426 | 7.894 | 15.024 | 90.00 | 124.25 | 90.00 | -164531.502 kJ/mol | 0.80% | Download CIF |
| UMA Best | C2/c (15) | 19.111 | 7.920 | 15.156 | 90.00 | 124.44 | 90.00 | -1316.002 eV | 0.02% | Download CIF |
| GAFF+MACE | C2/c (15) | 19.473 | 7.802 | 14.716 | 90.00 | 122.68 | 90.00 | -1320.902 eV | 1.20% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.808 | 8.018 | 14.521 | 90.00 | 119.86 | 90.00 | -164531.483 kJ/mol | 2.47% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.931 | 8.164 | 14.835 | 90.00 | 120.82 | 90.00 | -1315.794 eV | 1.36% | 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.