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) | 4.475 | 17.666 | 12.155 | 90.00 | 93.02 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.433 | 17.509 | 12.046 | 90.00 | 93.25 | 90.00 | -617.972 eV | 0.48% | Download CIF |
| MACE-OFF | P21/c (14) | 4.336 | 17.231 | 12.021 | 90.00 | 90.80 | 90.00 | -74514.806 kJ/mol | 1.32% | Download CIF |
| UMA Best | P21/c (14) | 4.476 | 17.601 | 12.163 | 90.00 | 93.08 | 90.00 | -616.469 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 4.390 | 17.411 | 12.061 | 90.00 | 92.79 | 90.00 | -617.966 eV | 0.71% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.318 | 17.085 | 11.982 | 90.00 | 90.24 | 90.00 | -74514.817 kJ/mol | 1.63% | Download CIF |
| GAFF+UMA | P21/c (14) | 4.457 | 17.286 | 12.238 | 90.00 | 92.93 | 90.00 | -616.442 eV | 0.55% | 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.