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) | 7.741 | 8.518 | 15.667 | 90.00 | 114.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.370 | 8.162 | 15.275 | 90.00 | 121.70 | 90.00 | -629.190 eV | 3.16% | Download CIF |
| MACE-OFF | P21/c (14) | 7.540 | 8.270 | 15.405 | 90.00 | 114.31 | 90.00 | -70472.522 kJ/mol | 1.20% | Download CIF |
| UMA Best | P21/c (14) | 7.743 | 8.513 | 15.647 | 90.00 | 114.20 | 90.00 | -626.646 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.344 | 8.193 | 15.313 | 90.00 | 121.65 | 90.00 | -629.188 eV | 3.00% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.600 | 8.217 | 15.493 | 90.00 | 117.11 | 90.00 | -70472.524 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.873 | 8.347 | 15.598 | 90.00 | 118.82 | 90.00 | -626.558 eV | 1.11% | 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.