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 | P-1 (2) | 9.347 | 9.949 | 10.194 | 106.19 | 101.69 | 110.10 | - | - | Download CIF |
| MACE | P-1 (2) | 9.337 | 9.813 | 10.158 | 106.57 | 99.77 | 115.01 | -520.104 eV | 0.97% | Download CIF |
| MACE-OFF | P-1 (2) | 9.141 | 9.498 | 10.053 | 106.01 | 102.34 | 109.57 | -57068.648 kJ/mol | 1.48% | Download CIF |
| UMA Best | P-1 (2) | 9.368 | 9.923 | 10.215 | 106.04 | 101.71 | 110.17 | -518.245 eV | 0.14% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.569 | 9.795 | 10.273 | 110.60 | 96.99 | 117.43 | -520.145 eV | 2.31% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 9.414 | 9.461 | 10.400 | 112.35 | 97.22 | 115.05 | -57068.634 kJ/mol | 2.72% | Download CIF |
| GAFF+UMA | P-1 (2) | 9.667 | 9.850 | 10.522 | 112.37 | 96.36 | 114.66 | -518.155 eV | 2.76% | 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.