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) | 18.095 | 10.237 | 21.898 | 90.00 | 94.54 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 18.015 | 10.145 | 21.779 | 90.00 | 93.76 | 90.00 | -2727.455 eV | 0.39% | Download CIF |
| MACE-OFF | C2/c (15) | 18.085 | 10.079 | 20.772 | 90.00 | 94.92 | 90.00 | -294964.524 kJ/mol | 1.16% | Download CIF |
| UMA Best | C2/c (15) | 18.100 | 10.239 | 21.899 | 90.00 | 94.54 | 90.00 | -2720.662 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 18.644 | 10.206 | 20.724 | 90.00 | 94.67 | 90.00 | -2727.991 eV | 1.46% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 17.888 | 9.999 | 21.049 | 90.00 | 95.58 | 90.00 | -294964.429 kJ/mol | 1.32% | Download CIF |
| GAFF+UMA | C2/c (15) | 18.660 | 10.206 | 20.920 | 90.00 | 95.25 | 90.00 | -2720.309 eV | 1.38% | 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.