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) | 8.161 | 8.222 | 23.113 | 93.46 | 96.88 | 113.43 | - | - | Download CIF |
| MACE | P-1 (2) | 8.040 | 8.042 | 23.511 | 82.15 | 89.29 | 64.45 | -943.606 eV | 7.19% | Download CIF |
| MACE-OFF | P-1 (2) | 8.068 | 8.069 | 22.713 | 93.17 | 97.41 | 114.63 | -110145.995 kJ/mol | 0.97% | Download CIF |
| UMA Best | P-1 (2) | 8.115 | 8.166 | 23.003 | 93.43 | 96.94 | 113.41 | -941.783 eV | 0.30% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.122 | 8.161 | 23.512 | 81.43 | 88.81 | 61.32 | -943.590 eV | 7.18% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 8.102 | 8.117 | 23.072 | 98.41 | 90.42 | 118.53 | -110145.996 kJ/mol | 1.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.197 | 8.198 | 23.234 | 91.04 | 97.80 | 117.29 | -941.662 eV | 0.88% | 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.