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) | 16.980 | 11.633 | 7.232 | 90.00 | 90.01 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 16.755 | 11.354 | 7.403 | 90.00 | 95.08 | 90.00 | -934.800 eV | 1.48% | Download CIF |
| MACE-OFF | P21/c (14) | 16.986 | 11.486 | 7.063 | 90.00 | 91.20 | 90.00 | -107849.855 kJ/mol | 0.72% | Download CIF |
| UMA Best | P21/c (14) | 16.991 | 11.640 | 7.233 | 90.00 | 90.00 | 90.00 | -931.939 eV | 0.03% | Download CIF |
| GAFF+MACE | P21/c (14) | 16.794 | 11.400 | 7.368 | 90.00 | 94.43 | 90.00 | -934.725 eV | 1.24% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 16.996 | 11.327 | 7.148 | 90.00 | 90.50 | 90.00 | -107849.627 kJ/mol | 0.70% | Download CIF |
| GAFF+UMA | P21/c (14) | 17.152 | 11.460 | 7.309 | 90.00 | 90.02 | 90.00 | -931.648 eV | 0.60% | 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.