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 (4) | 8.028 | 7.516 | 13.038 | 90.00 | 96.43 | 90.00 | - | - | Download CIF |
| MACE | P21 (4) | 7.819 | 7.452 | 12.125 | 90.00 | 92.15 | 90.00 | -536.252 eV | 2.14% | Download CIF |
| MACE-OFF | P21 (4) | 7.894 | 7.046 | 11.372 | 90.00 | 104.01 | 90.00 | -54193.109 kJ/mol | 4.15% | Download CIF |
| UMA Best | P21 (4) | 8.013 | 7.503 | 13.008 | 90.00 | 96.37 | 90.00 | -534.698 eV | 0.10% | Download CIF |
| GAFF+MACE | P21 (4) | 7.774 | 7.490 | 12.120 | 90.00 | 90.72 | 90.00 | -536.250 eV | 2.29% | Download CIF |
| GAFF+MACE-OFF | P21 (4) | 7.630 | 7.502 | 12.941 | 90.00 | 95.38 | 90.00 | -54917.780 kJ/mol | 1.08% | Download CIF |
| GAFF+UMA | P21 (4) | 8.070 | 7.546 | 13.063 | 90.00 | 96.68 | 90.00 | -534.457 eV | 0.21% | 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.