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) | 10.145 | 10.820 | 16.051 | 90.00 | 96.95 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.990 | 10.659 | 15.837 | 90.00 | 96.87 | 90.00 | -1195.215 eV | 0.73% | Download CIF |
| MACE-OFF | P21/c (14) | 9.951 | 10.511 | 15.231 | 90.00 | 94.29 | 90.00 | -104356.938 kJ/mol | 1.89% | Download CIF |
| UMA Best | P21/c (14) | 10.167 | 10.819 | 15.699 | 90.00 | 96.20 | 90.00 | -1192.000 eV | 0.47% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.874 | 10.499 | 16.917 | 90.00 | 105.94 | 90.00 | -1194.545 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.774 | 10.449 | 16.506 | 90.00 | 105.34 | 90.00 | -104356.611 kJ/mol | 2.43% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.912 | 10.499 | 17.099 | 90.00 | 106.30 | 90.00 | -1191.577 eV | 2.83% | 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.