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Pull requests: duartegroup/mlp-train

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Pull requests list

Update README.md
#163 opened Jul 18, 2025 by juraskov Loading…
1
Doc example update: Metadynamics.rst
#162 opened Jul 15, 2025 by ShichenD Loading…
1
add documentations for metadynamics
#158 opened Jun 18, 2025 by ShichenD Loading…
8
ACE_descriptor_add_up
#157 opened Jun 17, 2025 by zoehengyi668 Loading…
1
redefine the kernel similarity here
#156 opened Jun 17, 2025 by zoehengyi668 Loading…
1
Add support for containers
#155 opened Jun 12, 2025 by jackleland Loading…
2
Periodic boundary checking bug-fix and dictionary for storing molecule numbers/details
#151 opened Jun 6, 2025 by martinzola Loading…
9
WIP: Keep orca files
#147 opened May 29, 2025 by juraskov • Draft
2 of 4 tasks
1
Implement maximum time limit for dynamics simulations and submitted processes for gen_active_config
#144 opened May 19, 2025 by jackleland Loading…
11
WIP: Update ACE to ACEpotentials 0.6.9
#132 opened Feb 14, 2025 by juraskov • Draft
1 of 6 tasks
1
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