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) | 11.323 | 24.573 | 12.978 | 90.00 | 102.87 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 11.563 | 23.616 | 12.367 | 90.00 | 104.09 | 90.00 | -2229.143 eV | 1.90% | Download CIF |
| MACE-OFF | P21/c (14) | 11.176 | 24.013 | 12.763 | 90.00 | 102.75 | 90.00 | -289256.172 kJ/mol | 0.88% | Download CIF |
| UMA Best | P21/c (14) | 11.325 | 24.579 | 12.981 | 90.00 | 102.87 | 90.00 | -2220.723 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 11.511 | 23.816 | 12.337 | 90.00 | 104.25 | 90.00 | -2229.191 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 11.199 | 24.155 | 12.622 | 90.00 | 101.69 | 90.00 | -289256.151 kJ/mol | 1.03% | Download CIF |
| GAFF+UMA | P21/c (14) | 11.462 | 24.220 | 12.854 | 90.00 | 102.86 | 90.00 | -2220.346 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.