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Calculating electrostatic potential in GULP to be able to add it to MACE energy
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4
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14
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June 22, 2025
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GULP and MACE
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2
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11
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June 20, 2025
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Charge Neutrality Problem
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7
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32
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June 12, 2025
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Pgfnf optimized molecule explode (sulphur polymorph)
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1
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12
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June 12, 2025
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The result of GULP run depends on MPI parallelizm
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4
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27
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June 4, 2025
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WARNING : Breaking symmetry due to perfect biradical
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4
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19
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May 14, 2025
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Difference in Four-body potentials between GULP and LAMMPS
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1
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15
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May 12, 2025
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Bond parameter fitting
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1
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21
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April 4, 2025
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Wrong bonding in output cif file
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14
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106
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March 27, 2025
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Writing the charges and bond order
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4
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17
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March 27, 2025
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Deviation in Buckingham Potential Parameter Optimization
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1
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30
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March 25, 2025
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How to obtain the internal stress of initial geometry
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5
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20
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March 21, 2025
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Difference in single point energy between GULP and LAMMPS
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2
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20
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March 19, 2025
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Variation in Anion-Anion Core-Shell Charges Across Different Cases
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1
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11
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March 13, 2025
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Strategies for Varying Multiple Parameters (variables) with Limited Observables
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1
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9
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March 13, 2025
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Charge Neutrality Error in Potential Calculation
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1
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14
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March 13, 2025
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How to use alamode correctly
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3
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35
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March 12, 2025
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Gulp compilation in parallel
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3
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32
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March 5, 2025
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Fixing Ionic Positions in Mott-Littleton Calculations
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8
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32
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March 4, 2025
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<< Compiling error in phonond.F90 >>
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5
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48
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February 26, 2025
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Specifying bonds only for asymmetric unit cell parts
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4
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25
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February 24, 2025
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Compiling GULP using cray compilers on Archer2
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1
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18
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February 23, 2025
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Calibrating the GULP results against results done in similar software?
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0
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17
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February 17, 2025
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Best force field for organic molecular crystals?
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2
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39
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February 10, 2025
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User-specified connectivity for a spring network application
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2
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13
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February 2, 2025
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Bidirectional bond type specification required?
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3
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18
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February 1, 2025
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LJ parameters fitting failed
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1
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27
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February 1, 2025
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Harmonic potential with negative parameters
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2
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19
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January 29, 2025
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Bonding in MOFs across periodic boundary
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5
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41
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January 29, 2025
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Structure output to cif incorrect
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3
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24
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January 29, 2025
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