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) | 9.610 | 14.619 | 11.075 | 90.00 | 116.17 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.150 | 12.783 | 11.112 | 90.00 | 115.20 | 90.00 | -902.465 eV | 3.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.130 | 14.337 | 10.765 | 90.00 | 115.03 | 90.00 | -99820.335 kJ/mol | 1.73% | Download CIF |
| UMA Best | P21/c (14) | 9.568 | 14.496 | 10.968 | 90.00 | 116.19 | 90.00 | -895.205 eV | 0.38% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.747 | 14.125 | 10.871 | 90.00 | 116.57 | 90.00 | -902.161 eV | 2.40% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.007 | 14.600 | 10.701 | 90.00 | 115.23 | 90.00 | -99820.247 kJ/mol | 1.72% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.327 | 14.607 | 10.907 | 90.00 | 116.13 | 90.00 | -895.198 eV | 0.76% | 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.