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) | 8.178 | 15.782 | 15.074 | 90.00 | 115.56 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.852 | 15.978 | 14.657 | 90.00 | 114.27 | 90.00 | -1107.120 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 7.967 | 15.723 | 14.439 | 90.00 | 116.27 | 90.00 | -140849.563 kJ/mol | 1.26% | Download CIF |
| UMA Best | P21/c (14) | 8.115 | 15.873 | 14.911 | 90.00 | 116.79 | 90.00 | -1101.904 eV | 0.52% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.840 | 16.221 | 13.852 | 90.00 | 112.08 | 90.00 | -1107.204 eV | 2.83% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.973 | 15.616 | 14.660 | 90.00 | 118.24 | 90.00 | -140849.526 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.095 | 15.774 | 15.236 | 90.00 | 120.02 | 90.00 | -1101.813 eV | 0.77% | 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.