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) | 3.779 | 15.436 | 17.248 | 90.00 | 99.91 | 90.00 | - | - | Download CIF |
| MACE Best | P21/c (14) | 3.779 | 15.436 | 17.248 | 90.00 | 99.91 | 90.00 | - | 0.00% | Download CIF |
| MACE-OFF | P21/c (14) | 4.097 | 15.365 | 16.047 | 90.00 | 103.10 | 90.00 | -88279.762 kJ/mol | 2.93% | Download CIF |
| UMA | P21/c (14) | 3.842 | 15.504 | 17.238 | 90.00 | 99.44 | 90.00 | -728.683 eV | 0.40% | Download CIF |
| GAFF+MACE | P21/c (14) | 3.781 | 15.112 | 17.040 | 90.00 | 96.60 | 90.00 | -730.736 eV | 0.87% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 4.057 | 15.162 | 16.461 | 90.00 | 102.74 | 90.00 | -88279.644 kJ/mol | 2.55% | Download CIF |
| GAFF+UMA | P21/c (14) | 3.919 | 15.231 | 17.454 | 90.00 | 100.34 | 90.00 | -728.645 eV | 1.08% | 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.