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) | 10.514 | 42.385 | 14.185 | 90.00 | 90.47 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.364 | 42.123 | 13.896 | 90.00 | 93.32 | 90.00 | -4077.288 eV | 0.94% | Download CIF |
| MACE-OFF | P21/c (14) | 10.299 | 42.276 | 13.472 | 90.00 | 91.78 | 90.00 | -461446.578 kJ/mol | 1.34% | Download CIF |
| UMA Best | P21/c (14) | 10.482 | 42.405 | 13.978 | 90.00 | 91.05 | 90.00 | -4067.700 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.411 | 41.843 | 14.004 | 90.00 | 92.75 | 90.00 | -4076.774 eV | 0.80% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.394 | 41.579 | 13.681 | 90.00 | 91.19 | 90.00 | -461445.858 kJ/mol | 1.17% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.575 | 41.972 | 14.076 | 90.00 | 90.44 | 90.00 | -4067.342 eV | 0.39% | 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.