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) | 14.366 | 14.272 | 9.493 | 90.00 | 91.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 13.862 | 14.708 | 9.285 | 90.00 | 90.75 | 90.00 | -1369.154 eV | 1.57% | Download CIF |
| MACE-OFF | P21/c (14) | 14.252 | 14.070 | 9.253 | 90.00 | 92.06 | 90.00 | -151676.969 kJ/mol | 0.80% | Download CIF |
| UMA Best | P21/c (14) | 14.368 | 14.278 | 9.497 | 90.00 | 91.98 | 90.00 | -1364.793 eV | 0.02% | Download CIF |
| GAFF+MACE | P21/c (14) | 13.857 | 14.752 | 9.263 | 90.00 | 91.25 | 90.00 | -1369.153 eV | 1.62% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 14.285 | 14.103 | 9.213 | 90.00 | 93.33 | 90.00 | -151676.962 kJ/mol | 0.91% | Download CIF |
| GAFF+UMA | P21/c (14) | 14.329 | 14.320 | 9.469 | 90.00 | 94.95 | 90.00 | -1364.665 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.