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 | P1 (1) | 5.541 | 10.076 | 10.400 | 97.85 | 100.31 | 90.16 | - | - | Download CIF |
| MACE | P1 (1) | 5.425 | 10.090 | 10.409 | 96.23 | 98.90 | 90.30 | -378.955 eV | 0.68% | Download CIF |
| MACE-OFF | P1 (1) | 5.425 | 9.974 | 10.234 | 81.95 | 80.12 | 89.64 | -39050.798 kJ/mol | 4.17% | Download CIF |
| UMA Best | P1 (1) | 5.543 | 10.082 | 10.407 | 97.86 | 100.30 | 90.16 | -377.706 eV | 0.03% | Download CIF |
| GAFF+MACE | P1 (1) | 5.253 | 10.149 | 10.599 | 95.57 | 99.59 | 90.39 | -378.959 eV | 1.61% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 5.284 | 9.992 | 10.438 | 82.04 | 78.79 | 88.63 | -39050.793 kJ/mol | 4.57% | Download CIF |
| GAFF+UMA | P1 (1) | 5.401 | 10.130 | 10.612 | 82.01 | 78.31 | 89.73 | -377.701 eV | 4.39% | 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.