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) | 12.562 | 6.307 | 18.035 | 90.00 | 92.97 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 12.286 | 6.335 | 18.306 | 90.00 | 93.93 | 90.00 | -995.753 eV | 0.78% | Download CIF |
| MACE-OFF | P21/c (14) | 12.368 | 6.398 | 17.228 | 90.00 | 94.23 | 90.00 | -108110.347 kJ/mol | 1.36% | Download CIF |
| UMA Best | P21/c (14) | 12.571 | 6.313 | 18.047 | 90.00 | 92.98 | 90.00 | -990.561 eV | 0.04% | Download CIF |
| GAFF+MACE | P21/c (14) | 12.298 | 6.286 | 18.429 | 90.00 | 93.75 | 90.00 | -995.753 eV | 0.84% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 12.364 | 6.399 | 17.238 | 90.00 | 94.26 | 90.00 | -108110.347 kJ/mol | 1.36% | Download CIF |
| GAFF+UMA | P21/c (14) | 12.560 | 6.277 | 18.217 | 90.00 | 92.87 | 90.00 | -990.556 eV | 0.26% | 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.