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 | P21/c (14) | 6.026 | 7.855 | 14.559 | 90.00 | 98.30 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 5.776 | 7.871 | 14.633 | 90.00 | 97.21 | 90.00 | -455.684 eV | 0.91% | Download CIF |
| MACE-OFF | P21/c (14) | 5.967 | 7.708 | 13.977 | 90.00 | 100.95 | 90.00 | -60547.255 kJ/mol | 1.38% | Download CIF |
| UMA Best | P21/c (14) | 6.024 | 7.926 | 14.668 | 90.00 | 98.34 | 90.00 | -454.031 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 5.792 | 7.528 | 14.896 | 90.00 | 97.34 | 90.00 | -455.647 eV | 1.82% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 6.005 | 7.559 | 14.129 | 90.00 | 101.13 | 90.00 | -60547.241 kJ/mol | 1.44% | Download CIF |
| GAFF+UMA | P21/c (14) | 6.047 | 7.700 | 14.903 | 90.00 | 97.51 | 90.00 | -453.982 eV | 0.85% | 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.