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) | 10.192 | 10.768 | 12.499 | 111.39 | 106.42 | 92.18 | - | - | Download CIF |
| MACE | P-1 (2) | 10.274 | 10.650 | 12.264 | 113.06 | 107.02 | 90.58 | -800.188 eV | 0.99% | Download CIF |
| MACE-OFF | P-1 (2) | 10.135 | 10.538 | 12.175 | 112.31 | 105.78 | 91.50 | -97384.932 kJ/mol | 1.09% | Download CIF |
| UMA Best | P-1 (2) | 10.217 | 10.753 | 12.450 | 111.21 | 106.13 | 92.19 | -797.178 eV | 0.18% | Download CIF |
| GAFF+MACE | P-1 (2) | 10.074 | 10.720 | 11.355 | 109.85 | 99.33 | 93.04 | -799.874 eV | 2.67% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.960 | 10.573 | 11.347 | 109.15 | 99.62 | 92.80 | -97384.941 kJ/mol | 3.11% | Download CIF |
| GAFF+UMA | P-1 (2) | 10.075 | 10.736 | 11.681 | 108.64 | 99.56 | 92.85 | -797.118 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.