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) | 8.415 | 9.732 | 14.835 | 99.07 | 101.18 | 91.00 | - | - | Download CIF |
| MACE | P-1 (2) | 8.063 | 9.390 | 14.135 | 99.24 | 102.01 | 90.99 | -740.597 eV | 2.16% | Download CIF |
| MACE-OFF | P-1 (2) | 8.094 | 9.679 | 14.173 | 98.24 | 102.54 | 91.34 | -75040.770 kJ/mol | 1.70% | Download CIF |
| UMA Best | P-1 (2) | 8.417 | 9.730 | 14.834 | 99.06 | 101.19 | 90.99 | -739.520 eV | 0.01% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.873 | 9.522 | 14.152 | 79.96 | 73.93 | 87.03 | -740.766 eV | 6.86% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.009 | 9.710 | 14.316 | 99.55 | 103.10 | 91.94 | -75040.709 kJ/mol | 1.73% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.265 | 9.652 | 14.670 | 99.19 | 102.51 | 91.45 | -739.401 eV | 0.79% | 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.