Published September 2, 2026
| Version v1
Dataset
Open
CHASAM 2026: Datasets for Chalmers School on Atomic Modeling
Authors/Creators
- 1. Department of Physics and Astronomy, Chalmers University of Technology
Description
MD trajectories used in the hands-on notebooks of the CHASAM 2026 school, https://chasam.materialsmodeling.org/. All runs were done with GPUMD using a NEP potential. Each archive unpacks into a directory of the same name, holding the input structure (model.xyz), the NEP model (nep.txt), the GPUMD input (run.in) and the trajectory (dump.xyz).
Files
| Archive | System | Ensemble | Temperature | Supercell | Frames |
|---|---|---|---|---|---|
CsPbI3_NPT_T650to1_size12_nframes2000.tar.gz |
CsPbI3 | NPT | 650 K to 1 K | 12x12x12, 8640 atoms | 2000 |
CsPbI3_NVE_T600_size4_nframes100000.tar.gz |
CsPbI3 | NVE | 600 K | 4x4x4, 320 atoms | 100000 |
CsPbI3_NVT_T650_size18_nframes500.tar.gz |
CsPbI3 | NVT | 650 K | 18x18x18, 29160 atoms | 500 |
FAPI_md-run-active-learning.tar.gz |
FAPbI3 | NPT | 1 K to 600 K | 2x2x2, 96 atoms | 2000 |
Files
README.md
Files
(2.1 GB)
| Name | Size | |
|---|---|---|
|
md5:6247f7e3dc611d5fe6a2dbec8846f7d9
|
40.1 MB | Download |
|
md5:070b54f8fb1c609036ca8f048cd1b3f2
|
84.9 MB | Download |
|
md5:a097d111cc41b27071262c7689b0ade8
|
629.1 MB | Download |
|
md5:ca3d3cc65087d3e75c33a2bf8e711d5e
|
949.0 MB | Download |
|
md5:e96ec68e0aa35da55e242dba9dc8b8af
|
254.7 MB | Download |
|
md5:d16d49894b32ae9e3407e774838220fc
|
3.5 MB | Download |
|
md5:87866ae28e9afc9003586d26da3c1696
|
107.8 MB | Download |
|
md5:01c88e978304f1e00dd3a9947420482a
|
1.1 kB | Preview Download |