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) | 11.871 | 16.694 | 17.540 | 90.00 | 95.55 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.830 | 16.426 | 17.491 | 90.00 | 97.30 | 90.00 | -2324.632 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 11.679 | 16.274 | 17.279 | 90.00 | 95.93 | 90.00 | -243971.315 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21/c (14) | 11.875 | 16.696 | 17.544 | 90.00 | 95.55 | 90.00 | -2314.401 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.806 | 16.407 | 17.235 | 90.00 | 95.16 | 90.00 | -2324.956 eV | 0.70% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.748 | 16.485 | 16.978 | 90.00 | 93.79 | 90.00 | -243971.194 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.946 | 16.781 | 17.215 | 90.00 | 94.44 | 90.00 | -2314.288 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.