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) | 22.679 | 10.176 | 21.562 | 90.00 | 94.88 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 22.725 | 9.965 | 20.940 | 90.00 | 95.16 | 90.00 | -3166.786 eV | 0.89% | Download CIF |
| MACE-OFF | C2/c (15) | 22.529 | 9.941 | 21.040 | 90.00 | 95.77 | 90.00 | -308294.831 kJ/mol | 0.98% | Download CIF |
| UMA Best | C2/c (15) | 22.720 | 10.130 | 21.334 | 90.00 | 95.09 | 90.00 | -3154.270 eV | 0.30% | Download CIF |
| GAFF+MACE | C2/c (15) | 22.581 | 9.798 | 20.900 | 90.00 | 94.13 | 90.00 | -3166.897 eV | 1.27% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 22.290 | 9.831 | 20.928 | 90.00 | 94.02 | 90.00 | -308294.956 kJ/mol | 1.42% | Download CIF |
| GAFF+UMA | C2/c (15) | 22.453 | 9.971 | 21.244 | 90.00 | 93.35 | 90.00 | -3154.228 eV | 0.89% | 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.