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) | 9.223 | 9.984 | 10.675 | 112.87 | 92.64 | 99.55 | - | - | Download CIF |
| MACE | P-1 (2) | 9.069 | 9.800 | 10.169 | 111.93 | 96.51 | 98.42 | -606.346 eV | 1.92% | Download CIF |
| MACE-OFF | P-1 (2) | 9.057 | 9.894 | 10.355 | 112.83 | 92.47 | 99.95 | -63637.257 kJ/mol | 1.00% | Download CIF |
| UMA Best | P-1 (2) | 9.200 | 9.968 | 10.640 | 112.83 | 92.64 | 99.56 | -603.298 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.031 | 9.769 | 10.149 | 111.06 | 98.57 | 98.57 | -606.354 eV | 2.33% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.027 | 9.639 | 10.330 | 110.01 | 94.11 | 99.86 | -63637.258 kJ/mol | 1.90% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.214 | 9.783 | 10.536 | 109.47 | 94.18 | 100.15 | -603.271 eV | 1.08% | 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.