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 | P-1 (2) | 7.139 | 12.658 | 19.113 | 71.31 | 85.23 | 85.18 | - | - | Download CIF |
| MACE | P-1 (2) | 7.281 | 12.488 | 19.148 | 71.36 | 89.80 | 76.94 | -1090.891 eV | 1.77% | Download CIF |
| MACE-OFF | P-1 (2) | 7.018 | 12.281 | 19.004 | 108.19 | 92.81 | 95.00 | -125912.711 kJ/mol | 5.90% | Download CIF |
| UMA Best | P-1 (2) | 7.142 | 12.665 | 19.128 | 71.34 | 85.24 | 85.18 | -1086.350 eV | 0.03% | Download CIF |
| GAFF+MACE | P-1 (2) | 7.334 | 12.658 | 18.499 | 74.15 | 80.81 | 85.75 | -1090.614 eV | 1.72% | Download CIF |
| GAFF+MACE-OFF | P-1 (2) | 7.250 | 12.507 | 18.865 | 104.40 | 100.21 | 94.42 | -125911.994 kJ/mol | 5.98% | Download CIF |
| GAFF+UMA | P-1 (2) | 7.703 | 13.518 | 17.682 | 104.90 | 97.10 | 98.40 | -1085.683 eV | 9.13% | 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.