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) | 21.664 | 9.176 | 14.070 | 90.00 | 96.04 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 21.266 | 8.835 | 13.988 | 90.00 | 96.64 | 90.00 | -1844.925 eV | 1.08% | Download CIF |
| MACE-OFF | C2/c (15) | 21.317 | 8.861 | 13.813 | 90.00 | 96.61 | 90.00 | -236452.436 kJ/mol | 1.20% | Download CIF |
| UMA | C2/c (15) | 21.839 | 9.124 | 13.867 | 90.00 | 97.21 | 90.00 | -1835.884 eV | 0.58% | Download CIF |
| GAFF+MACE | C2/c (15) | 21.641 | 8.930 | 13.823 | 90.00 | 98.24 | 90.00 | -1844.796 eV | 0.96% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 21.857 | 9.010 | 13.605 | 90.00 | 98.06 | 90.00 | -236452.196 kJ/mol | 1.19% | Download CIF |
| GAFF+UMA Best | C2/c (15) | 21.809 | 9.122 | 13.881 | 90.00 | 96.93 | 90.00 | -1835.798 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.