-
Aim to achieve it within GPUMD-v3.9.
References:
* Tuckerman, Statistical Mechanics: Theory and Molecular Simulation (Oxford Graduate Texts)
* Christophe Chipot and Andrew Pohorille, Free Ener…
-
**Submitting author:** @elindgren (Eric Lindgren)
**Repository:** https://gitlab.com/materials-modeling/calorine
**Branch with paper.md** (empty if default branch): joss-paper
**Version:** v2.2.1
**Ed…
-
This will be our major goal for GPUMD-v3.5.
-
Penghua wants to have this explicit dispersion term.
Either let the user to input C parameters or let the powerful SNES to optimize them.
We will study if NEP-C/r^6 will output pure NEP.
-
At least one of the tutorial notebooks (doc/tutorials/density_of_states.ipynb) does not a section title (i.e., `# xxx`). As a result it cannot be rendered in the documentation, which breaks the CI.
…
-
1. SISF: SISF is defined as the spatial Fourier transform of Gs(r;t) to the reciprocal space, which can be measured either directly by correlation spectroscopy and neutron spin echo technique, or ind…
-
Hi,
I am trying to train the neural network model using AIMD data with different stoichiometry systems. I am getting the following error:
File: main_nep/structure.cu
Line: 145
Error message: s…
-
If you have time, consider adding two "compute".
The first is the X-ray diffraction pattern of the structure, similar to the "compute xrd"[1-3] in LAMMPS;
The second is the electron diffraction pa…
-
The `npt_scr` `ensemble` can lead to a flying ice cube effect of the system at low temperatures (
-
Dear GPUMD developers,
I wonder if its possible to include the force uncertainty of each atom in the active.xyz file.
This would help us to identify the atomic configurations that lead to large forc…