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) | 8.141 | 8.149 | 15.613 | 90.00 | 91.32 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 8.018 | 7.671 | 15.380 | 90.00 | 90.24 | 90.00 | -695.974 eV | 1.58% | Download CIF |
| MACE-OFF | P21 (4) | 7.987 | 7.654 | 15.430 | 90.00 | 92.89 | 90.00 | -76849.082 kJ/mol | 1.67% | Download CIF |
| UMA Best | P21 (4) | 8.105 | 8.084 | 15.592 | 90.00 | 91.55 | 90.00 | -692.101 eV | 0.25% | Download CIF |
| GAFF+MACE | P21 (4) | 8.062 | 7.594 | 15.406 | 90.00 | 90.25 | 90.00 | -695.975 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 8.008 | 7.624 | 15.484 | 90.00 | 92.56 | 90.00 | -76849.074 kJ/mol | 1.60% | Download CIF |
| GAFF+UMA | P21 (4) | 8.144 | 7.893 | 15.733 | 90.00 | 90.88 | 90.00 | -692.060 eV | 0.70% | 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.