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) | 9.867 | 12.615 | 24.833 | 90.00 | 90.71 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.480 | 12.428 | 24.169 | 90.00 | 90.63 | 90.00 | -2083.351 eV | 1.35% | Download CIF |
| MACE-OFF | P21/c (14) | 9.898 | 12.598 | 24.306 | 90.00 | 90.01 | 90.00 | -389867.480 kJ/mol | 0.49% | Download CIF |
| UMA Best | P21/c (14) | 9.949 | 12.686 | 24.992 | 90.00 | 90.45 | 90.00 | -2070.278 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.527 | 12.534 | 24.103 | 90.00 | 93.67 | 90.00 | -2080.986 eV | 1.45% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.853 | 12.916 | 24.667 | 90.00 | 92.19 | 90.00 | -389866.458 kJ/mol | 0.67% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.907 | 12.916 | 24.985 | 90.00 | 90.31 | 90.00 | -2069.955 eV | 0.60% | 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.