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) | 13.890 | 11.707 | 16.241 | 90.00 | 101.12 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.692 | 11.410 | 16.178 | 90.00 | 100.57 | 90.00 | -1660.519 eV | 0.77% | Download CIF |
| MACE-OFF | P21/c (14) | 13.758 | 11.457 | 15.843 | 90.00 | 101.30 | 90.00 | -190802.127 kJ/mol | 0.94% | Download CIF |
| UMA Best | P21/c (14) | 13.943 | 11.722 | 15.936 | 90.00 | 101.60 | 90.00 | -1654.688 eV | 0.44% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.085 | 11.159 | 16.241 | 90.00 | 103.48 | 90.00 | -1660.566 eV | 1.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.061 | 11.357 | 15.669 | 90.00 | 103.21 | 90.00 | -190802.124 kJ/mol | 1.48% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.146 | 11.532 | 15.756 | 90.00 | 102.79 | 90.00 | -1654.545 eV | 1.21% | 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.