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) | 17.407 | 4.991 | 24.168 | 90.00 | 129.70 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.375 | 5.019 | 24.428 | 90.00 | 127.72 | 90.00 | -1126.641 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 16.815 | 4.825 | 23.852 | 90.00 | 128.73 | 90.00 | -120304.810 kJ/mol | 1.43% | Download CIF |
| UMA Best | P21/c (14) | 17.361 | 4.984 | 24.120 | 90.00 | 129.71 | 90.00 | -1123.224 eV | 0.10% | Download CIF |
| GAFF+MACE | P21/c (14) | 17.258 | 5.036 | 23.999 | 90.00 | 129.78 | 90.00 | -1126.104 eV | 0.42% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.669 | 4.934 | 23.261 | 90.00 | 127.67 | 90.00 | -120304.538 kJ/mol | 1.71% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.382 | 5.060 | 23.886 | 90.00 | 129.02 | 90.00 | -1122.579 eV | 0.51% | 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.