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 | P-1 (2) | 9.115 | 9.271 | 11.248 | 92.00 | 105.09 | 118.82 | - | - | Download CIF |
| MACE | P-1 (2) | 9.117 | 9.131 | 10.758 | 78.11 | 75.94 | 61.26 | -547.449 eV | 10.30% | Download CIF |
| MACE-OFF | P-1 (2) | 9.050 | 9.228 | 10.806 | 77.34 | 71.70 | 61.61 | -60295.980 kJ/mol | 10.60% | Download CIF |
| UMA Best | P-1 (2) | 9.064 | 9.259 | 11.185 | 91.67 | 104.89 | 119.03 | -544.489 eV | 0.28% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.355 | 9.643 | 11.229 | 72.63 | 88.90 | 65.69 | -547.555 eV | 10.30% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.351 | 8.967 | 11.951 | 105.30 | 94.92 | 117.50 | -60295.765 kJ/mol | 5.28% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.485 | 9.080 | 12.260 | 105.47 | 96.24 | 116.34 | -544.468 eV | 5.29% | 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.