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) | 14.390 | 12.436 | 7.027 | 90.00 | 93.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.887 | 12.430 | 6.863 | 90.00 | 94.46 | 90.00 | -827.118 eV | 1.03% | Download CIF |
| MACE-OFF | P21/c (14) | 14.419 | 12.018 | 6.958 | 90.00 | 93.18 | 90.00 | -105326.034 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 14.210 | 12.402 | 7.023 | 90.00 | 93.18 | 90.00 | -822.410 eV | 0.33% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.198 | 13.005 | 7.301 | 90.00 | 93.95 | 90.00 | -827.500 eV | 3.95% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.651 | 12.783 | 7.428 | 90.00 | 92.19 | 90.00 | -105326.102 kJ/mol | 3.59% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.195 | 12.689 | 7.555 | 90.00 | 93.43 | 90.00 | -821.789 eV | 3.02% | 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.