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) | 7.382 | 31.588 | 28.355 | 90.00 | 91.24 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.410 | 30.974 | 27.697 | 90.00 | 91.69 | 90.00 | -4672.494 eV | 0.81% | Download CIF |
| MACE-OFF | P21/c (14) | 7.285 | 31.046 | 27.488 | 90.00 | 91.09 | 90.00 | -483319.774 kJ/mol | 1.03% | Download CIF |
| UMA Best | P21/c (14) | 7.382 | 31.555 | 28.218 | 90.00 | 91.16 | 90.00 | -4653.298 eV | 0.11% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.352 | 30.924 | 27.905 | 90.00 | 90.72 | 90.00 | -4671.649 eV | 0.73% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.190 | 30.863 | 27.483 | 90.00 | 90.51 | 90.00 | -483318.927 kJ/mol | 1.40% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.320 | 31.562 | 28.141 | 90.00 | 90.24 | 90.00 | -4652.559 eV | 0.37% | 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.