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) | 8.842 | 16.078 | 12.410 | 90.00 | 118.98 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.473 | 15.596 | 11.640 | 90.00 | 117.58 | 90.00 | -1056.660 eV | 2.36% | Download CIF |
| MACE-OFF | P21/c (14) | 8.539 | 15.298 | 12.098 | 90.00 | 118.58 | 90.00 | -116438.091 kJ/mol | 1.84% | Download CIF |
| UMA | P21/c (14) | 8.727 | 16.033 | 12.235 | 90.00 | 118.34 | 90.00 | -1051.503 eV | 0.56% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.394 | 15.612 | 11.596 | 90.00 | 116.58 | 90.00 | -1056.657 eV | 2.64% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.537 | 15.277 | 12.066 | 90.00 | 118.65 | 90.00 | -116438.097 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA Best | P21/c (14) | 8.770 | 16.005 | 12.187 | 90.00 | 118.92 | 90.00 | -1051.449 eV | 0.52% | 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.