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) | 9.570 | 17.310 | 14.610 | 90.00 | 97.53 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 9.630 | 16.753 | 14.320 | 90.00 | 98.29 | 90.00 | -1548.113 eV | 1.04% | Download CIF |
| MACE-OFF | P21/c (14) | 9.498 | 17.207 | 14.278 | 90.00 | 99.12 | 90.00 | -180074.567 kJ/mol | 0.75% | Download CIF |
| UMA Best | P21/c (14) | 9.559 | 17.411 | 14.715 | 90.00 | 98.08 | 90.00 | -1539.305 eV | 0.29% | Download CIF |
| GAFF+MACE | P21/c (14) | 9.649 | 16.966 | 13.995 | 90.00 | 99.13 | 90.00 | -1548.068 eV | 1.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 9.583 | 17.145 | 13.944 | 90.00 | 99.72 | 90.00 | -180074.897 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P21/c (14) | 9.653 | 17.408 | 14.354 | 90.00 | 99.14 | 90.00 | -1539.187 eV | 0.68% | 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.