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) | 7.696 | 12.323 | 15.665 | 82.08 | 86.38 | 84.46 | - | - | Download CIF |
| MACE | P-1 (2) | 8.374 | 11.997 | 14.996 | 80.15 | 85.47 | 83.45 | -986.244 eV | 2.98% | Download CIF |
| MACE-OFF | P-1 (2) | 7.556 | 12.213 | 15.500 | 81.76 | 87.01 | 84.32 | -116169.882 kJ/mol | 0.73% | Download CIF |
| UMA Best | P-1 (2) | 7.719 | 12.353 | 15.691 | 82.09 | 86.28 | 84.42 | -983.623 eV | 0.13% | Download CIF |
| GAFF+MACE | P-1 (2) | 8.446 | 11.980 | 14.880 | 80.09 | 85.88 | 83.51 | -986.252 eV | 3.24% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.902 | 12.377 | 14.573 | 98.92 | 91.59 | 93.65 | -116169.811 kJ/mol | 4.57% | Download CIF |
| GAFF+UMA | P-1 (2) | 8.003 | 12.445 | 15.278 | 81.37 | 87.67 | 86.28 | -983.394 eV | 1.60% | 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.