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 | P-1 (2) | 8.219 | 9.731 | 12.824 | 70.19 | 84.51 | 75.21 | - | - | Download CIF |
| MACE | P-1 (2) | 8.243 | 9.509 | 12.859 | 69.08 | 85.95 | 77.29 | -645.100 eV | 0.90% | Download CIF |
| MACE-OFF | P-1 (2) | 8.078 | 9.690 | 12.588 | 69.37 | 84.58 | 76.03 | -72547.317 kJ/mol | 0.82% | Download CIF |
| UMA Best | P-1 (2) | 8.223 | 9.736 | 12.832 | 70.18 | 84.51 | 75.22 | -643.619 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.330 | 9.561 | 12.702 | 69.26 | 85.88 | 77.67 | -645.107 eV | 1.12% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.096 | 9.708 | 12.498 | 69.05 | 84.79 | 76.17 | -72547.297 kJ/mol | 0.93% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.161 | 9.841 | 12.821 | 69.26 | 84.32 | 75.56 | -643.615 eV | 0.44% | 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.