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) | 18.830 | 6.934 | 15.105 | 90.00 | 95.10 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.319 | 6.821 | 15.045 | 90.00 | 94.92 | 90.00 | -1320.794 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 18.449 | 6.845 | 14.625 | 90.00 | 95.17 | 90.00 | -143322.393 kJ/mol | 1.09% | Download CIF |
| UMA Best | P21/c (14) | 18.834 | 6.936 | 15.107 | 90.00 | 95.11 | 90.00 | -1315.677 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.132 | 6.804 | 15.242 | 90.00 | 95.98 | 90.00 | -1320.798 eV | 1.16% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.428 | 6.837 | 14.632 | 90.00 | 95.43 | 90.00 | -143322.392 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 18.672 | 6.831 | 15.124 | 90.00 | 95.51 | 90.00 | -1315.651 eV | 0.45% | 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.