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) | 6.466 | 7.542 | 14.122 | 85.00 | 89.66 | 75.48 | - | - | Download CIF |
| MACE | P-1 (2) | 6.436 | 7.542 | 14.100 | 94.47 | 91.96 | 105.16 | -459.940 eV | 3.94% | Download CIF |
| MACE-OFF | P-1 (2) | 6.201 | 7.431 | 14.342 | 88.30 | 86.74 | 73.00 | -68109.051 kJ/mol | 2.00% | Download CIF |
| UMA Best | P-1 (2) | 6.462 | 7.544 | 14.207 | 84.92 | 89.90 | 75.51 | -458.144 eV | 0.15% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.528 | 7.541 | 13.951 | 93.35 | 93.53 | 105.39 | -459.953 eV | 4.26% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.199 | 7.432 | 14.343 | 88.27 | 86.73 | 73.01 | -68109.051 kJ/mol | 2.00% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.415 | 7.533 | 14.312 | 83.95 | 89.41 | 76.07 | -458.130 eV | 0.55% | 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.