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) | 7.839 | 7.171 | 18.576 | 90.00 | 90.46 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.471 | 6.970 | 18.526 | 90.00 | 90.01 | 90.00 | -727.978 eV | 1.34% | Download CIF |
| MACE-OFF | P21 (4) | 7.610 | 6.901 | 18.331 | 90.00 | 90.63 | 90.00 | -77105.598 kJ/mol | 1.35% | Download CIF |
| UMA Best | P21 (4) | 7.798 | 7.126 | 18.535 | 90.00 | 90.46 | 90.00 | -723.414 eV | 0.23% | Download CIF |
| GAFF+MACE | P21 (4) | 7.207 | 7.118 | 18.736 | 90.00 | 91.15 | 90.00 | -728.035 eV | 1.67% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.334 | 7.164 | 18.330 | 90.00 | 93.50 | 90.00 | -77105.506 kJ/mol | 1.59% | Download CIF |
| GAFF+UMA | P21 (4) | 7.475 | 7.357 | 18.689 | 90.00 | 92.55 | 90.00 | -723.292 eV | 1.50% | 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.