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) | 8.519 | 19.609 | 7.822 | 90.00 | 112.11 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.205 | 19.220 | 7.733 | 90.00 | 111.49 | 90.00 | -804.498 eV | 1.19% | Download CIF |
| MACE-OFF | P21/c (14) | 8.043 | 18.838 | 7.820 | 90.00 | 111.79 | 90.00 | -85060.132 kJ/mol | 1.62% | Download CIF |
| UMA Best | P21/c (14) | 8.425 | 19.609 | 7.807 | 90.00 | 111.88 | 90.00 | -802.146 eV | 0.24% | Download CIF |
| GAFF+MACE | P21/c (14) | 7.942 | 19.715 | 7.643 | 90.00 | 110.58 | 90.00 | -804.497 eV | 1.74% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.008 | 19.663 | 7.609 | 90.00 | 112.64 | 90.00 | -85059.922 kJ/mol | 1.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.308 | 19.923 | 7.645 | 90.00 | 112.87 | 90.00 | -801.999 eV | 1.13% | 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.