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) | 10.518 | 6.375 | 25.114 | 90.00 | 99.59 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 10.662 | 6.358 | 23.449 | 90.00 | 100.34 | 90.00 | -1102.837 eV | 1.45% | Download CIF |
| MACE-OFF | P21/c (14) | 10.278 | 6.131 | 24.562 | 90.00 | 99.94 | 90.00 | -136828.071 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 10.520 | 6.376 | 25.127 | 90.00 | 99.60 | 90.00 | -1093.555 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 10.668 | 6.323 | 23.300 | 90.00 | 100.06 | 90.00 | -1102.888 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 10.446 | 6.061 | 24.028 | 90.00 | 99.18 | 90.00 | -136828.190 kJ/mol | 1.69% | Download CIF |
| GAFF+UMA | P21/c (14) | 10.567 | 6.281 | 24.803 | 90.00 | 99.30 | 90.00 | -1093.489 eV | 0.56% | 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.