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) | 5.555 | 6.201 | 7.865 | 77.95 | 79.19 | 71.33 | - | - | Download CIF |
| MACE | P-1 (2) | 5.396 | 5.818 | 7.515 | 78.36 | 81.68 | 68.75 | -148.691 eV | 2.76% | Download CIF |
| MACE-OFF | P-1 (2) | 5.269 | 5.873 | 7.120 | 80.83 | 85.58 | 73.09 | -14460.746 kJ/mol | 4.34% | Download CIF |
| UMA Best | P-1 (2) | 5.520 | 6.194 | 7.846 | 78.22 | 79.46 | 71.36 | -148.249 eV | 0.22% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.369 | 5.900 | 7.082 | 81.49 | 85.01 | 70.87 | -148.619 eV | 3.93% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.305 | 5.942 | 7.025 | 81.70 | 85.85 | 73.84 | -14460.740 kJ/mol | 4.42% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.429 | 6.125 | 7.251 | 81.32 | 84.64 | 74.35 | -148.258 eV | 2.98% | 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.