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) | 13.236 | 6.134 | 20.371 | 90.00 | 98.82 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.020 | 6.397 | 20.921 | 90.00 | 101.39 | 90.00 | -1121.039 eV | 2.94% | Download CIF |
| MACE-OFF | P21/c (14) | 13.290 | 5.922 | 18.744 | 90.00 | 96.59 | 90.00 | -120300.908 kJ/mol | 2.18% | Download CIF |
| UMA Best | P21/c (14) | 13.216 | 6.107 | 20.142 | 90.00 | 98.17 | 90.00 | -1117.247 eV | 0.35% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.169 | 6.307 | 18.753 | 90.00 | 98.52 | 90.00 | -1120.600 eV | 1.91% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 13.371 | 5.955 | 18.512 | 90.00 | 97.01 | 90.00 | -120300.901 kJ/mol | 2.34% | Download CIF |
| GAFF+UMA | P21/c (14) | 13.486 | 6.110 | 19.326 | 90.00 | 98.33 | 90.00 | -1117.305 eV | 1.28% | 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.