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) | 8.179 | 15.831 | 16.908 | 90.00 | 101.67 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.946 | 16.189 | 16.257 | 90.00 | 103.74 | 90.00 | -1401.166 eV | 1.68% | Download CIF |
| MACE-OFF | P21/c (14) | 8.064 | 15.422 | 16.464 | 90.00 | 103.62 | 90.00 | -149903.196 kJ/mol | 1.28% | Download CIF |
| UMA Best | P21/c (14) | 8.109 | 15.780 | 16.913 | 90.00 | 101.75 | 90.00 | -1394.886 eV | 0.21% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.932 | 16.153 | 16.376 | 90.00 | 104.16 | 90.00 | -1401.127 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.059 | 15.510 | 16.492 | 90.00 | 104.35 | 90.00 | -149903.188 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.128 | 15.668 | 16.827 | 90.00 | 103.36 | 90.00 | -1394.748 eV | 0.51% | 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.