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) | 9.839 | 17.860 | 13.596 | 90.00 | 95.77 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.837 | 17.130 | 14.082 | 90.00 | 94.66 | 90.00 | -1530.196 eV | 1.38% | Download CIF |
| MACE-OFF | P21/c (14) | 9.634 | 17.762 | 13.347 | 90.00 | 99.00 | 90.00 | -186391.819 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 9.840 | 17.863 | 13.599 | 90.00 | 95.79 | 90.00 | -1524.160 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.679 | 16.823 | 14.429 | 90.00 | 92.34 | 90.00 | -1529.588 eV | 2.58% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.681 | 17.228 | 13.730 | 90.00 | 93.72 | 90.00 | -186390.765 kJ/mol | 1.21% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.826 | 17.102 | 14.079 | 90.00 | 94.29 | 90.00 | -1522.628 eV | 1.46% | 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.