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/m (11) | 5.112 | 6.621 | 9.314 | 90.00 | 99.16 | 90.00 | - | - | Download CIF |
| MACE | P21/m (11) | 4.796 | 6.056 | 8.696 | 90.00 | 96.66 | 90.00 | -213.410 eV | 3.79% | Download CIF |
| MACE-OFF | P21/m (11) | 5.026 | 6.580 | 9.212 | 90.00 | 98.56 | 90.00 | -21908.283 kJ/mol | 0.62% | Download CIF |
| UMA Best | P21/m (11) | 5.080 | 6.562 | 9.252 | 90.00 | 99.48 | 90.00 | -212.562 eV | 0.39% | Download CIF |
| GAFF+MACE | P21/m (11) | 4.831 | 6.184 | 8.383 | 90.00 | 96.55 | 90.00 | -213.395 eV | 3.92% | Download CIF |
| GAFF+MACE-OFF | P21/m (11) | 5.085 | 6.690 | 8.334 | 90.00 | 99.67 | 90.00 | -21908.343 kJ/mol | 2.07% | Download CIF |
| GAFF+UMA | P21/m (11) | 5.112 | 6.759 | 9.005 | 90.00 | 99.46 | 90.00 | -212.544 eV | 0.93% | 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.