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 | P21/c (14) | 8.852 | 12.556 | 13.747 | 90.00 | 111.23 | 90.00 | - | - | Download CIF |
| MACE | P21/c (14) | 8.682 | 12.058 | 13.207 | 90.00 | 106.98 | 90.00 | -956.547 eV | 2.03% | Download CIF |
| MACE-OFF | P21/c (14) | 8.838 | 12.758 | 13.864 | 90.00 | 106.97 | 90.00 | -195105.063 kJ/mol | 0.83% | Download CIF |
| UMA Best | P21/c (14) | 8.984 | 12.786 | 13.959 | 90.00 | 111.45 | 90.00 | -951.319 eV | 0.83% | Download CIF |
| GAFF+MACE | P21/c (14) | 8.332 | 12.022 | 14.795 | 90.00 | 115.09 | 90.00 | -955.995 eV | 3.32% | Download CIF |
| GAFF+MACE-OFF | P21/c (14) | 8.607 | 13.246 | 14.794 | 90.00 | 112.93 | 90.00 | -195104.266 kJ/mol | 2.80% | Download CIF |
| GAFF+UMA | P21/c (14) | 8.851 | 12.886 | 14.852 | 90.00 | 114.81 | 90.00 | -950.112 eV | 2.11% | 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.