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) | 14.125 | 11.847 | 19.754 | 90.00 | 98.78 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 14.057 | 11.893 | 19.308 | 90.00 | 100.14 | 90.00 | -2219.099 eV | 0.65% | Download CIF |
| MACE-OFF | P21/c (14) | 14.080 | 11.508 | 19.119 | 90.00 | 98.57 | 90.00 | -241492.626 kJ/mol | 1.08% | Download CIF |
| UMA Best | P21/c (14) | 14.128 | 11.849 | 19.757 | 90.00 | 98.77 | 90.00 | -2210.944 eV | 0.01% | Download CIF |
| GAFF+MACE | P21/c (14) | 14.219 | 11.842 | 19.076 | 90.00 | 99.59 | 90.00 | -2218.270 eV | 0.77% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.080 | 11.558 | 19.303 | 90.00 | 97.20 | 90.00 | -241492.251 kJ/mol | 0.99% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.234 | 11.822 | 19.598 | 90.00 | 97.40 | 90.00 | -2210.704 eV | 0.42% | 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.