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) | 6.739 | 8.918 | 21.072 | 90.00 | 94.29 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.422 | 8.835 | 21.424 | 90.00 | 92.39 | 90.00 | -831.970 eV | 1.39% | Download CIF |
| MACE-OFF | P21/c (14) | 6.482 | 8.765 | 20.876 | 90.00 | 94.48 | 90.00 | -99417.320 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 6.739 | 8.924 | 21.105 | 90.00 | 94.35 | 90.00 | -829.230 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.990 | 10.602 | 19.147 | 90.00 | 101.90 | 90.00 | -831.734 eV | 7.23% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 5.999 | 10.493 | 19.415 | 90.00 | 104.93 | 90.00 | -99417.255 kJ/mol | 7.07% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.126 | 10.651 | 19.783 | 90.00 | 103.28 | 90.00 | -829.105 eV | 6.61% | 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.