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) | 18.072 | 8.990 | 11.924 | 90.00 | 125.83 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.828 | 8.880 | 11.354 | 90.00 | 123.69 | 90.00 | -1116.173 eV | 1.90% | Download CIF |
| MACE-OFF | C2/c (15) | 17.378 | 8.933 | 12.236 | 90.00 | 127.22 | 90.00 | -144202.927 kJ/mol | 1.31% | Download CIF |
| UMA Best | C2/c (15) | 18.207 | 9.035 | 12.014 | 90.00 | 125.73 | 90.00 | -1108.947 eV | 0.34% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.732 | 8.820 | 11.510 | 90.00 | 123.62 | 90.00 | -1116.178 eV | 1.71% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.318 | 8.944 | 12.245 | 90.00 | 127.07 | 90.00 | -144202.920 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 17.994 | 9.086 | 12.146 | 90.00 | 125.47 | 90.00 | -1108.722 eV | 0.59% | 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.