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 | C2/c (15) | 20.100 | 11.460 | 16.684 | 90.00 | 99.08 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 19.753 | 11.431 | 16.151 | 90.00 | 98.57 | 90.00 | -2681.864 eV | 0.91% | Download CIF |
| MACE-OFF | C2/c (15) | 19.800 | 11.105 | 16.431 | 90.00 | 99.35 | 90.00 | -278937.030 kJ/mol | 1.04% | Download CIF |
| UMA Best | C2/c (15) | 20.073 | 11.423 | 16.639 | 90.00 | 99.20 | 90.00 | -2670.809 eV | 0.13% | Download CIF |
| GAFF+MACE | C2/c (15) | 20.204 | 11.425 | 15.987 | 90.00 | 100.80 | 90.00 | -2681.510 eV | 0.99% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 20.202 | 11.126 | 16.266 | 90.00 | 100.71 | 90.00 | -278936.773 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.440 | 11.373 | 16.380 | 90.00 | 100.65 | 90.00 | -2670.460 eV | 0.86% | 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.