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) | 10.931 | 10.327 | 14.441 | 90.00 | 92.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 10.523 | 9.801 | 14.481 | 90.00 | 92.05 | 90.00 | -555.077 eV | 1.55% | Download CIF |
| MACE-OFF | P21 (4) | 10.724 | 9.806 | 14.395 | 90.00 | 91.45 | 90.00 | -52220.778 kJ/mol | 1.30% | Download CIF |
| UMA Best | P21 (4) | 10.881 | 10.258 | 14.438 | 90.00 | 92.37 | 90.00 | -553.167 eV | 0.20% | Download CIF |
| GAFF+MACE | P21 (4) | 9.540 | 9.539 | 9.696 | 90.00 | 114.23 | 90.00 | -555.754 eV | 10.89% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 9.254 | 9.488 | 9.741 | 90.00 | 112.69 | 90.00 | -52221.636 kJ/mol | 11.21% | Download CIF |
| GAFF+UMA | P21 (4) | 9.472 | 9.656 | 9.773 | 90.00 | 112.69 | 90.00 | -554.247 eV | 10.57% | 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.