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 | P-1 (2) | 9.514 | 10.906 | 12.111 | 74.84 | 81.72 | 85.94 | - | - | Download CIF |
| MACE | P-1 (2) | 9.428 | 10.716 | 11.813 | 74.51 | 80.67 | 85.30 | -791.948 eV | 1.04% | Download CIF |
| MACE-OFF | P-1 (2) | 9.237 | 10.697 | 11.784 | 75.30 | 83.88 | 86.35 | -98448.706 kJ/mol | 1.53% | Download CIF |
| UMA Best | P-1 (2) | 9.516 | 10.908 | 12.116 | 74.85 | 81.74 | 85.96 | -787.275 eV | 0.02% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.534 | 10.691 | 11.670 | 74.96 | 80.28 | 84.33 | -791.964 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.032 | 11.031 | 11.493 | 75.78 | 86.21 | 88.78 | -98448.707 kJ/mol | 2.65% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.285 | 11.216 | 11.660 | 76.17 | 85.48 | 89.41 | -787.212 eV | 2.28% | 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.