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 (4) | 11.303 | 5.245 | 13.127 | 90.00 | 95.54 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 11.194 | 5.194 | 13.016 | 90.00 | 94.96 | 90.00 | -524.250 eV | 0.52% | Download CIF |
| MACE-OFF | P21 (4) | 11.137 | 5.028 | 13.130 | 90.00 | 95.84 | 90.00 | -60242.764 kJ/mol | 0.97% | Download CIF |
| UMA Best | P21 (4) | 11.305 | 5.246 | 13.136 | 90.00 | 95.52 | 90.00 | -522.872 eV | 0.02% | Download CIF |
| GAFF+MACE | P21 (4) | 10.958 | 5.188 | 13.086 | 90.00 | 94.84 | 90.00 | -524.229 eV | 0.81% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 11.161 | 4.967 | 13.226 | 90.00 | 97.33 | 90.00 | -60242.764 kJ/mol | 1.39% | Download CIF |
| GAFF+UMA | P21 (4) | 11.114 | 5.184 | 13.321 | 90.00 | 97.21 | 90.00 | -522.813 eV | 0.88% | 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.