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/c (14) | 6.934 | 6.623 | 13.261 | 90.00 | 121.46 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.065 | 6.632 | 13.235 | 90.00 | 120.97 | 90.00 | -357.803 eV | 0.42% | Download CIF |
| MACE-OFF | P21/c (14) | 6.684 | 6.128 | 13.574 | 90.00 | 117.59 | 90.00 | -65176.657 kJ/mol | 2.60% | Download CIF |
| UMA Best | P21/c (14) | 6.964 | 6.651 | 13.279 | 90.00 | 121.18 | 90.00 | -357.548 eV | 0.19% | Download CIF |
| GAFF+MACE | P21/c (14) | 6.960 | 6.580 | 13.241 | 90.00 | 121.61 | 90.00 | -357.883 eV | 0.21% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.966 | 6.128 | 13.198 | 90.00 | 119.71 | 90.00 | -65176.096 kJ/mol | 1.56% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.984 | 6.736 | 13.423 | 90.00 | 121.22 | 90.00 | -357.122 eV | 0.63% | 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.