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 (4) | 9.735 | 12.905 | 11.095 | 90.00 | 108.27 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 9.528 | 12.645 | 11.031 | 90.00 | 109.02 | 90.00 | -858.488 eV | 0.86% | Download CIF |
| MACE-OFF | P21 (4) | 9.632 | 12.595 | 11.005 | 90.00 | 108.32 | 90.00 | -94877.310 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21 (4) | 9.662 | 12.771 | 11.038 | 90.00 | 108.48 | 90.00 | -856.076 eV | 0.40% | Download CIF |
| GAFF+MACE | P21 (4) | 9.480 | 12.681 | 11.011 | 90.00 | 109.50 | 90.00 | -858.450 eV | 0.97% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.483 | 12.486 | 10.911 | 90.00 | 109.22 | 90.00 | -94877.411 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | P21 (4) | 9.607 | 12.752 | 11.036 | 90.00 | 109.50 | 90.00 | -856.040 eV | 0.62% | 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.