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) | 4.679 | 29.278 | 9.419 | 90.00 | 116.44 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 4.641 | 28.930 | 9.408 | 90.00 | 115.93 | 90.00 | -771.793 eV | 0.40% | Download CIF |
| MACE-OFF | P21/c (14) | 4.335 | 28.699 | 9.516 | 90.00 | 114.84 | 90.00 | -89402.054 kJ/mol | 1.88% | Download CIF |
| UMA Best | P21/c (14) | 4.693 | 29.398 | 9.452 | 90.00 | 116.30 | 90.00 | -769.971 eV | 0.19% | Download CIF |
| GAFF+MACE | P21 (4) | 5.295 | 28.712 | 7.705 | 90.00 | 97.31 | 90.00 | -771.419 eV | 7.32% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 5.169 | 28.955 | 7.648 | 90.00 | 96.40 | 90.00 | -89401.800 kJ/mol | 6.92% | Download CIF |
| GAFF+UMA | P21 (4) | 5.338 | 29.358 | 7.698 | 90.00 | 97.78 | 90.00 | -769.705 eV | 7.16% | 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.