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cesmix-mit
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AtomisticComposableWorkflows
Provide easy-to-use CESMIX-aligned case studies. Integrate the latest developments of the Julia atomistic ecosystem and state-of-the-art tools.
https://cesmix-mit.github.io/AtomisticComposableWorkflows/dev/
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Evaluate different systems using the neural version of ACE
#16
emmanuellujan
opened
2 years ago
0
Should this function be added to InteratomicBasisPotentials.jl?
#15
emmanuellujan
opened
2 years ago
0
Use DFTK.jl to generate Hf+O2 and HfB2+O2 data.
#14
emmanuellujan
opened
2 years ago
0
Validate the physical variables of the MD
#13
emmanuellujan
opened
2 years ago
1
Experimental approach of a neural version of ace
#12
emmanuellujan
closed
2 years ago
0
Merge the main branch into N-ACE branch.
#11
emmanuellujan
closed
2 years ago
0
Incorrect energy block calculation of matrix A in fit-snap.jl
#10
emmanuellujan
opened
2 years ago
0
Error in fit-snap.jl when computing force descriptors
#9
emmanuellujan
closed
2 years ago
5
Update branch
#8
emmanuellujan
closed
2 years ago
0
Improve documentation
#7
emmanuellujan
opened
2 years ago
0
Integrating DFTK.jl into the active learning workflow
#6
emmanuellujan
opened
2 years ago
4
Error in run-md-ahfo2-ace-molly.jl
#5
emmanuellujan
opened
2 years ago
1
Update Manifest
#4
dallasfoster
closed
2 years ago
0
Create analyze_2d_energy_forces.jl
#3
dallasfoster
closed
2 years ago
0
Update LJ example
#2
dallasfoster
closed
2 years ago
0
Upload UQ efforts on LJ and Sodium
#1
dallasfoster
closed
2 years ago
0