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) | 10.440 | 14.726 | 16.917 | 90.00 | 105.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.065 | 14.519 | 16.875 | 90.00 | 105.56 | 90.00 | -1607.800 eV | 0.88% | Download CIF |
| MACE-OFF | P21/c (14) | 10.204 | 14.322 | 16.606 | 90.00 | 105.39 | 90.00 | -168676.165 kJ/mol | 1.16% | Download CIF |
| UMA Best | P21/c (14) | 10.443 | 14.728 | 16.920 | 90.00 | 105.58 | 90.00 | -1601.892 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.027 | 14.454 | 17.010 | 90.00 | 106.62 | 90.00 | -1607.819 eV | 1.15% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.256 | 14.252 | 16.658 | 90.00 | 106.50 | 90.00 | -168676.160 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.562 | 14.684 | 16.803 | 90.00 | 107.19 | 90.00 | -1601.844 eV | 0.50% | 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.