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) | 7.360 | 6.999 | 12.331 | 90.00 | 99.75 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.944 | 6.705 | 11.781 | 90.00 | 96.10 | 90.00 | -425.641 eV | 2.72% | Download CIF |
| MACE-OFF Best | P21/c (14) | 7.275 | 6.977 | 12.204 | 90.00 | 100.05 | 90.00 | -58597.523 kJ/mol | 0.44% | Download CIF |
| UMA | P21/c (14) | 7.485 | 7.082 | 12.465 | 90.00 | 99.95 | 90.00 | -421.217 eV | 0.68% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.990 | 6.709 | 11.688 | 90.00 | 95.26 | 90.00 | -425.636 eV | 2.81% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.270 | 7.008 | 12.129 | 90.00 | 99.64 | 90.00 | -58597.514 kJ/mol | 0.51% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.611 | 7.108 | 12.254 | 90.00 | 98.85 | 90.00 | -421.198 eV | 1.01% | 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.