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) | 14.959 | 12.204 | 10.754 | 90.00 | 94.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.644 | 11.971 | 10.190 | 90.00 | 94.72 | 90.00 | -1235.065 eV | 1.58% | Download CIF |
| MACE-OFF | P21/c (14) | 13.310 | 11.603 | 10.062 | 90.00 | 96.18 | 90.00 | -137778.431 kJ/mol | 3.90% | Download CIF |
| UMA Best | P21/c (14) | 14.956 | 12.199 | 10.752 | 90.00 | 94.29 | 90.00 | -1230.002 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.487 | 12.000 | 10.215 | 90.00 | 96.51 | 90.00 | -1235.301 eV | 1.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.425 | 12.063 | 10.478 | 90.00 | 96.08 | 90.00 | -139692.115 kJ/mol | 1.38% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.852 | 12.140 | 10.695 | 90.00 | 95.13 | 90.00 | -1230.039 eV | 0.37% | 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.