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) | 11.288 | 13.377 | 19.066 | 107.63 | 91.83 | 112.33 | - | - | Download CIF |
| MACE | P1 (1) | 11.065 | 13.222 | 18.293 | 105.84 | 90.95 | 112.14 | -1752.836 eV | 1.46% | Download CIF |
| MACE-OFF | P1 (1) | 11.134 | 13.139 | 18.726 | 107.23 | 92.69 | 112.46 | -193608.193 kJ/mol | 0.95% | Download CIF |
| UMA Best | P1 (1) | 11.291 | 13.379 | 19.070 | 107.62 | 91.83 | 112.32 | -1745.474 eV | 0.01% | Download CIF |
| GAFF+MACE | P1 (1) | 11.150 | 13.361 | 18.101 | 106.76 | 91.50 | 112.21 | -1752.757 eV | 1.19% | Download CIF |
| GAFF+MACE-OFF | P1 (1) | 11.211 | 13.534 | 18.437 | 109.13 | 92.89 | 112.74 | -193608.086 kJ/mol | 1.14% | Download CIF |
| GAFF+UMA | P1 (1) | 11.379 | 13.594 | 18.688 | 108.27 | 91.24 | 112.43 | -1745.301 eV | 0.86% | 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.