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) | 7.871 | 21.074 | 10.722 | 90.00 | 116.88 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.751 | 20.818 | 10.753 | 90.00 | 116.59 | 90.00 | -1101.045 eV | 0.53% | Download CIF |
| MACE-OFF | P21/c (14) | 7.775 | 20.715 | 10.450 | 90.00 | 118.26 | 90.00 | -124193.527 kJ/mol | 1.04% | Download CIF |
| UMA Best | P21/c (14) | 7.863 | 21.016 | 10.716 | 90.00 | 117.07 | 90.00 | -1096.962 eV | 0.09% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.507 | 21.091 | 11.195 | 90.00 | 117.21 | 90.00 | -1101.019 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.725 | 21.004 | 10.508 | 90.00 | 119.86 | 90.00 | -124193.493 kJ/mol | 0.97% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.883 | 21.416 | 10.659 | 90.00 | 119.30 | 90.00 | -1096.844 eV | 0.62% | 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.