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) | 7.417 | 10.589 | 25.575 | 90.00 | 93.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 7.278 | 10.654 | 25.439 | 90.00 | 90.21 | 90.00 | -1305.856 eV | 0.80% | Download CIF |
| MACE-OFF | P21/c (14) | 7.249 | 10.217 | 25.759 | 90.00 | 93.29 | 90.00 | -155849.007 kJ/mol | 1.10% | Download CIF |
| UMA Best | P21/c (14) | 7.414 | 10.568 | 25.627 | 90.00 | 93.47 | 90.00 | -1304.270 eV | 0.08% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.311 | 10.600 | 25.452 | 90.00 | 90.87 | 90.00 | -1305.840 eV | 0.57% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 7.260 | 10.195 | 25.652 | 90.00 | 91.08 | 90.00 | -155848.992 kJ/mol | 1.24% | Download CIF |
| GAFF+UMA | P21/c (14) | 7.417 | 10.453 | 25.715 | 90.00 | 92.29 | 90.00 | -1304.227 eV | 0.41% | 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.