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 (4) | 8.197 | 14.153 | 15.605 | 90.00 | 98.52 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.976 | 14.432 | 15.083 | 90.00 | 98.81 | 90.00 | -1216.396 eV | 1.36% | Download CIF |
| MACE-OFF | P21 (4) | 8.067 | 13.855 | 15.418 | 90.00 | 98.28 | 90.00 | -143548.646 kJ/mol | 0.84% | Download CIF |
| UMA Best | P21 (4) | 8.201 | 14.159 | 15.612 | 90.00 | 98.51 | 90.00 | -1210.613 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 7.965 | 14.601 | 14.818 | 90.00 | 96.80 | 90.00 | -1216.395 eV | 2.00% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.994 | 13.951 | 15.165 | 90.00 | 95.42 | 90.00 | -143548.731 kJ/mol | 1.41% | Download CIF |
| GAFF+UMA | P21 (4) | 8.127 | 14.478 | 15.333 | 90.00 | 94.91 | 90.00 | -1210.398 eV | 1.15% | 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.