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) | 18.602 | 11.775 | 11.352 | 90.00 | 100.65 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 18.355 | 11.659 | 11.220 | 90.00 | 100.94 | 90.00 | -1624.141 eV | 0.61% | Download CIF |
| MACE-OFF | P21/c (14) | 18.030 | 11.533 | 10.955 | 90.00 | 101.43 | 90.00 | -173265.161 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 18.518 | 11.759 | 11.247 | 90.00 | 101.15 | 90.00 | -1618.421 eV | 0.30% | Download CIF |
| GAFF+MACE | P21/c (14) | 18.544 | 11.630 | 11.063 | 90.00 | 104.22 | 90.00 | -1624.146 eV | 1.01% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 18.671 | 11.419 | 10.878 | 90.00 | 106.59 | 90.00 | -173265.074 kJ/mol | 1.81% | Download CIF |
| GAFF+UMA | P21/c (14) | 19.142 | 11.759 | 11.071 | 90.00 | 104.64 | 90.00 | -1617.957 eV | 1.29% | 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.