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) | 8.879 | 7.853 | 21.532 | 90.00 | 92.58 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 3.741 | 4.634 | 11.610 | 90.00 | 92.64 | 90.00 | - | 24.16% | Download CIF |
| MACE-OFF | C2/c (15) | 8.587 | 8.470 | 22.767 | 90.00 | 93.42 | 90.00 | -144780.540 kJ/mol | 2.89% | Download CIF |
| UMA | C2/c (15) | 8.209 | 8.710 | 23.279 | 90.00 | 91.78 | 90.00 | -1040.690 eV | 4.50% | Download CIF |
| GAFF+MACE Best | C2/c (15) | 8.520 | 7.948 | 20.693 | 90.00 | 94.33 | 90.00 | -1044.272 eV | 1.69% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 8.183 | 8.550 | 23.118 | 90.00 | 93.51 | 90.00 | -144780.470 kJ/mol | 4.10% | Download CIF |
| GAFF+UMA | C2/c (15) | 8.035 | 8.691 | 24.381 | 90.00 | 92.47 | 90.00 | -1041.648 eV | 5.58% | 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.