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) | 13.891 | 12.320 | 10.583 | 90.00 | 102.41 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.722 | 12.107 | 10.044 | 90.00 | 101.18 | 90.00 | -1180.182 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 13.727 | 11.940 | 10.370 | 90.00 | 102.39 | 90.00 | -128869.420 kJ/mol | 1.05% | Download CIF |
| UMA Best | P21/c (14) | 13.875 | 12.280 | 10.541 | 90.00 | 102.47 | 90.00 | -1174.039 eV | 0.14% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.769 | 12.066 | 10.026 | 90.00 | 101.02 | 90.00 | -1180.195 eV | 1.50% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.939 | 11.728 | 10.441 | 90.00 | 102.84 | 90.00 | -128869.315 kJ/mol | 1.12% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.048 | 11.969 | 10.475 | 90.00 | 103.10 | 90.00 | -1173.943 eV | 0.90% | 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.