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) | 5.784 | 9.566 | 15.111 | 98.41 | 95.96 | 104.97 | - | - | Download CIF |
| MACE | P-1 (2) | 5.780 | 9.440 | 14.778 | 98.65 | 95.63 | 104.88 | -554.992 eV | 0.66% | Download CIF |
| MACE-OFF | P-1 (2) | 5.611 | 9.315 | 14.723 | 99.23 | 95.10 | 104.65 | -57414.297 kJ/mol | 1.55% | Download CIF |
| UMA Best | P-1 (2) | 5.770 | 9.556 | 15.075 | 98.42 | 95.87 | 104.95 | -552.493 eV | 0.11% | Download CIF |
| GAFF+MACE | P-1 (2) | 5.632 | 9.366 | 15.190 | 102.56 | 93.29 | 104.47 | -554.903 eV | 1.55% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 5.320 | 9.417 | 15.385 | 104.88 | 91.42 | 103.31 | -57414.294 kJ/mol | 3.07% | Download CIF |
| GAFF+UMA | P-1 (2) | 5.463 | 9.625 | 15.681 | 104.04 | 92.46 | 104.17 | -552.384 eV | 2.58% | 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.