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) | 35.653 | 6.918 | 14.103 | 90.00 | 112.26 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 34.990 | 6.739 | 13.779 | 90.00 | 111.70 | 90.00 | -2159.740 eV | 1.18% | Download CIF |
| MACE-OFF | C2/c (15) | 34.984 | 6.808 | 13.784 | 90.00 | 111.52 | 90.00 | -249258.489 kJ/mol | 1.02% | Download CIF |
| UMA Best | C2/c (15) | 35.660 | 6.919 | 14.104 | 90.00 | 112.25 | 90.00 | -2149.872 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 33.722 | 6.736 | 14.106 | 90.00 | 110.95 | 90.00 | -2160.414 eV | 1.47% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 33.502 | 6.843 | 13.869 | 90.00 | 108.28 | 90.00 | -249258.476 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 35.276 | 6.920 | 13.968 | 90.00 | 111.44 | 90.00 | -2149.639 eV | 0.42% | 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.