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) | 7.750 | 6.300 | 19.339 | 90.00 | 94.62 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.628 | 5.954 | 19.463 | 90.00 | 95.35 | 90.00 | -616.947 eV | 1.35% | Download CIF |
| MACE-OFF | P21 (4) | 7.569 | 6.181 | 19.038 | 90.00 | 94.18 | 90.00 | -73859.920 kJ/mol | 1.01% | Download CIF |
| UMA Best | P21 (4) | 7.751 | 6.302 | 19.357 | 90.00 | 94.60 | 90.00 | -614.685 eV | 0.03% | Download CIF |
| GAFF+MACE | P21 (4) | 7.595 | 6.019 | 19.281 | 90.00 | 93.15 | 90.00 | -616.857 eV | 1.26% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.607 | 6.005 | 19.276 | 90.00 | 92.88 | 90.00 | -73859.845 kJ/mol | 1.30% | Download CIF |
| GAFF+UMA | P21 (4) | 7.809 | 6.151 | 19.566 | 90.00 | 93.53 | 90.00 | -614.550 eV | 0.82% | 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.