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 | C2/c (15) | 8.047 | 11.389 | 34.121 | 90.00 | 96.50 | 90.00 | - | - | Download CIF |
| MACE | C2/c (15) | 7.997 | 11.198 | 33.573 | 90.00 | 93.21 | 90.00 | -2063.516 eV | 0.96% | Download CIF |
| MACE-OFF | C2/c (15) | 7.894 | 11.284 | 33.104 | 90.00 | 96.13 | 90.00 | -237200.509 kJ/mol | 1.00% | Download CIF |
| UMA Best | C2/c (15) | 8.046 | 11.390 | 34.109 | 90.00 | 96.47 | 90.00 | -2053.250 eV | 0.01% | Download CIF |
| GAFF+MACE | C2/c (15) | 7.936 | 11.154 | 33.941 | 90.00 | 93.83 | 90.00 | -2063.510 eV | 0.91% | Download CIF |
| GAFF+MACE-OFF | C2/c (15) | 7.811 | 11.030 | 33.584 | 90.00 | 95.82 | 90.00 | -237200.286 kJ/mol | 1.34% | Download CIF |
| GAFF+UMA | C2/c (15) | 7.962 | 11.225 | 33.944 | 90.00 | 94.92 | 90.00 | -2053.094 eV | 0.65% | 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.