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) | 10.312 | 17.783 | 17.680 | 90.00 | 103.04 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 10.088 | 17.369 | 17.859 | 90.00 | 103.83 | 90.00 | -2094.662 eV | 0.99% | Download CIF |
| MACE-OFF | C2/c (15) | 10.054 | 17.499 | 16.630 | 90.00 | 101.02 | 90.00 | -235479.807 kJ/mol | 1.86% | Download CIF |
| UMA Best | C2/c (15) | 10.313 | 17.789 | 17.680 | 90.00 | 103.03 | 90.00 | -2088.407 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 9.968 | 17.223 | 18.117 | 90.00 | 104.15 | 90.00 | -2095.121 eV | 1.60% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 9.954 | 17.483 | 16.820 | 90.00 | 101.36 | 90.00 | -235479.780 kJ/mol | 1.83% | Download CIF |
| GAFF+UMA | C2/c (15) | 10.085 | 17.751 | 17.787 | 90.00 | 103.25 | 90.00 | -2088.304 eV | 0.52% | 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.