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) | 6.213 | 9.783 | 26.633 | 90.00 | 103.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 6.447 | 9.036 | 25.065 | 90.00 | 101.24 | 90.00 | -1060.482 eV | 3.09% | Download CIF |
| MACE-OFF | P21/c (14) | 6.031 | 9.390 | 26.275 | 90.00 | 102.99 | 90.00 | -136726.029 kJ/mol | 1.42% | Download CIF |
| UMA Best | P21/c (14) | 6.215 | 9.786 | 26.650 | 90.00 | 103.44 | 90.00 | -1055.026 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.694 | 10.059 | 25.833 | 90.00 | 100.77 | 90.00 | -1059.912 eV | 2.61% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.032 | 9.395 | 26.259 | 90.00 | 103.00 | 90.00 | -136726.027 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.136 | 9.973 | 26.618 | 90.00 | 102.67 | 90.00 | -1054.890 eV | 0.61% | 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.