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) | 20.480 | 8.740 | 9.700 | 90.00 | 110.15 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.333 | 8.082 | 9.827 | 90.00 | 109.16 | 90.00 | -1054.014 eV | 2.26% | Download CIF |
| MACE-OFF | C2/c (15) | 21.160 | 8.591 | 9.271 | 90.00 | 106.71 | 90.00 | -180779.530 kJ/mol | 1.89% | Download CIF |
| UMA Best | C2/c (15) | 20.650 | 8.782 | 9.781 | 90.00 | 110.16 | 90.00 | -1048.890 eV | 0.36% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.334 | 8.080 | 9.829 | 90.00 | 109.16 | 90.00 | -1054.015 eV | 2.27% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.138 | 8.606 | 9.258 | 90.00 | 106.79 | 90.00 | -180779.528 kJ/mol | 1.86% | Download CIF |
| GAFF+UMA | C2/c (15) | 20.780 | 8.745 | 9.857 | 90.00 | 110.26 | 90.00 | -1048.900 eV | 0.53% | 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.