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**Summary**
LAMMPS currently supports `fix qeq/reaxff` and `fix acks2/reaxff`, which allow for charge equilibration with an external electric field. It could be valuable to add `fix qtpie/reaxff` t…
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Thank you very much for sharing the code. I am training a set of ReaxFF parameters against the equation of state of Si3N4 crystal using JAX-ReaxFF. However, I noticed that the error reported by JAX-Re…
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Dear developers,
thank you very much for the nice package, may I ask if it is possible to integrate LAMMPS REAXFF parameter file to calculate forces and energys in the jax-reaxff?
Thank you for …
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I am developing a ReaXFF and your toolkit seems a pretty candidate :)
However, I checked out commit `913950c9bd011252cfb9aaee819d08fd65cb5cbb` from this repository and directly run:
```bash
pytho…
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**Summary**
When running with > 3 million atoms per MPI rank in the LAMMPS ReaxFF benchmark, strange memory access faults occur where Kokkos reports that a memory allocation error occured while try…
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Hello, may I ask why the data file I generated contains 0 (S) and its mass is 0.4? And how I can genrate C-S-H model without O(S).
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Dear author,
Hello! I'm confused about optimizing the parameter range, and I'm not sure if my parameter range is the right one. I would like to ask how I can get the correct range of all parameters.
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**1、什么是ReaxFF力场？**
ReaxFF力场相当于连接量子化学与经验力场计算之间联系的桥梁。1986年Tersoff提出了一种键阶-键能(bond order-bond energy)思想以帮助经验力场描述化学反应问题。在描述发生键和作用的原子时设定键阶(bond order)参数，键阶随着键长(bond length)的不同而不断变化，当化学键断裂时，键阶趋向于0，意味着势能和作用…
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Hello developer, I have read your article and run your examples. But I'm so confused that if I have a new system without any known ReaxFF force filed file. Is there any tools can generate a initial…
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Dear Sir,
I am Lei Wang. I have been working on reactive force field based simulations. Recently I came across your framework for ReaxFF parameterization and I tried to run the example_github file. H…