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) | 13.040 | 14.004 | 10.781 | 90.00 | 98.34 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.224 | 13.420 | 10.331 | 90.00 | 98.82 | 90.00 | -1290.377 eV | 1.67% | Download CIF |
| MACE-OFF | P21/c (14) | 13.068 | 13.610 | 10.137 | 90.00 | 98.20 | 90.00 | -143365.121 kJ/mol | 1.51% | Download CIF |
| UMA Best | P21/c (14) | 12.885 | 13.935 | 10.755 | 90.00 | 98.76 | 90.00 | -1284.150 eV | 0.36% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.047 | 13.427 | 10.337 | 90.00 | 100.23 | 90.00 | -1290.407 eV | 1.56% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.369 | 13.634 | 11.047 | 90.00 | 102.06 | 90.00 | -143364.736 kJ/mol | 2.05% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.948 | 13.836 | 10.631 | 90.00 | 98.44 | 90.00 | -1284.203 eV | 0.56% | 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.