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) | 8.598 | 9.486 | 17.412 | 98.22 | 96.30 | 108.37 | - | - | Download CIF |
| MACE | P-1 (2) | 9.135 | 9.146 | 16.505 | 98.79 | 99.01 | 109.97 | -907.461 eV | 2.96% | Download CIF |
| MACE-OFF | P-1 (2) | 8.487 | 9.358 | 17.285 | 98.18 | 96.91 | 108.90 | -97947.313 kJ/mol | 0.67% | Download CIF |
| UMA Best | P-1 (2) | 8.608 | 9.495 | 17.442 | 98.26 | 96.33 | 108.45 | -903.720 eV | 0.08% | Download CIF |
| GAFF+MACE | P-1 (2) | 9.156 | 9.255 | 16.475 | 99.18 | 99.37 | 110.74 | -907.488 eV | 2.97% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.476 | 9.325 | 17.627 | 97.31 | 99.67 | 110.21 | -97947.303 kJ/mol | 1.29% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.601 | 9.497 | 17.819 | 97.65 | 98.99 | 109.80 | -903.661 eV | 0.85% | 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.