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) | 7.017 | 8.180 | 9.323 | 72.96 | 71.05 | 76.73 | - | - | Download CIF |
| MACE | P-1 (2) | 7.472 | 7.910 | 9.347 | 71.77 | 70.20 | 77.76 | -322.090 eV | 1.96% | Download CIF |
| MACE-OFF | P-1 (2) | 6.913 | 8.078 | 9.245 | 73.43 | 71.27 | 77.13 | -37320.039 kJ/mol | 0.69% | Download CIF |
| UMA Best | P-1 (2) | 6.932 | 8.128 | 9.240 | 72.88 | 71.31 | 77.03 | -321.168 eV | 0.51% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.193 | 8.508 | 8.649 | 64.38 | 64.23 | 88.02 | -321.630 eV | 7.14% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.168 | 8.242 | 8.555 | 64.23 | 65.74 | 88.74 | -37319.644 kJ/mol | 6.64% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.404 | 8.499 | 8.577 | 103.93 | 98.64 | 118.36 | -320.813 eV | 14.55% | 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.