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) | 6.339 | 9.002 | 17.117 | 90.00 | 99.16 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 6.274 | 8.719 | 16.574 | 90.00 | 99.53 | 90.00 | -645.644 eV | 1.26% | Download CIF |
| MACE-OFF | P21 (4) | 6.190 | 8.839 | 16.750 | 90.00 | 99.46 | 90.00 | -58650.593 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21 (4) | 6.315 | 8.978 | 17.089 | 90.00 | 99.15 | 90.00 | -642.557 eV | 0.14% | Download CIF |
| GAFF+MACE | P21 (4) | 6.288 | 8.657 | 16.485 | 90.00 | 100.01 | 90.00 | -645.631 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 6.195 | 8.748 | 16.489 | 90.00 | 99.12 | 90.00 | -58650.591 kJ/mol | 1.46% | Download CIF |
| GAFF+UMA | P21 (4) | 6.303 | 8.908 | 16.766 | 90.00 | 98.74 | 90.00 | -642.543 eV | 0.65% | 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.