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) | 8.771 | 10.831 | 15.304 | 90.00 | 121.31 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.520 | 10.728 | 15.750 | 90.00 | 122.41 | 90.00 | -878.931 eV | 1.22% | Download CIF |
| MACE-OFF | P21/c (14) | 9.072 | 10.338 | 15.614 | 90.00 | 123.19 | 90.00 | -99527.278 kJ/mol | 1.84% | Download CIF |
| UMA | P21/c (14) | 8.822 | 10.814 | 15.675 | 90.00 | 121.49 | 90.00 | -876.344 eV | 0.54% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.449 | 10.728 | 15.743 | 90.00 | 122.34 | 90.00 | -878.911 eV | 1.34% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.147 | 10.215 | 15.673 | 90.00 | 123.34 | 90.00 | -99527.280 kJ/mol | 2.25% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.803 | 10.833 | 15.376 | 90.00 | 121.57 | 90.00 | -876.296 eV | 0.17% | 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.