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) | 7.394 | 9.364 | 10.307 | 90.00 | 104.65 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.090 | 8.939 | 10.463 | 90.00 | 102.70 | 90.00 | -452.278 eV | 1.87% | Download CIF |
| MACE-OFF | P21 (4) | 7.258 | 9.016 | 10.110 | 90.00 | 105.59 | 90.00 | -53947.765 kJ/mol | 1.33% | Download CIF |
| UMA Best | P21 (4) | 7.367 | 9.263 | 10.293 | 90.00 | 104.86 | 90.00 | -451.081 eV | 0.28% | Download CIF |
| GAFF+MACE | P21 (4) | 7.107 | 8.946 | 10.157 | 90.00 | 103.05 | 90.00 | -452.204 eV | 1.78% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.375 | 8.839 | 10.046 | 90.00 | 100.31 | 90.00 | -53947.752 kJ/mol | 1.80% | Download CIF |
| GAFF+UMA | P21 (4) | 7.500 | 8.958 | 10.232 | 90.00 | 99.50 | 90.00 | -450.939 eV | 1.56% | 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.