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) | 15.020 | 6.055 | 11.239 | 90.00 | 123.61 | 90.00 | - | - | Download CIF |
| MACE Best | C2/c (15) | 15.024 | 6.038 | 11.134 | 90.00 | 123.46 | 90.00 | -530.653 eV | 0.22% | Download CIF |
| MACE-OFF | C2/c (15) | 15.243 | 6.069 | 11.065 | 90.00 | 123.71 | 90.00 | -90527.111 kJ/mol | 0.55% | Download CIF |
| UMA | C2/c (15) | 15.163 | 6.113 | 11.313 | 90.00 | 123.69 | 90.00 | -524.200 eV | 0.43% | Download CIF |
| GAFF+MACE | P-1 (2) | 6.058 | 8.090 | 9.830 | 72.33 | 73.01 | 68.15 | -265.390 eV | 25.98% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 6.083 | 8.160 | 9.839 | 74.01 | 73.48 | 68.64 | -45263.457 kJ/mol | 25.89% | Download CIF |
| GAFF+UMA | P-1 (2) | 6.147 | 8.251 | 10.150 | 74.18 | 72.74 | 68.93 | -262.041 eV | 25.63% | 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.