pyocse
Python Organic Crystal Simulation Environment
Decision gist · record as of 2026-08-14
Yes, if you are a computational materials scientist working on organic crystal mechanics and already have LAMMPS installed with required modules. The low install friction and permissive MIT license are favorable, but the aging maintenance status (251 days since last release, 3 repository stars) and unspecified Python version support mean you should verify compatibility with your environment and be prepared for limited community support.AI-flagged interpretation of the facts on this page — verify before relying
Before you install
- LAMMPS must be pre-installed and compiled with MOLECULE, EXTRA-MOLECULE, and KSPACE modules; conda environment setup required per documentation.
- Low install friction with only 2 runtime dependencies (toml, xmltodict).
- Maintenance status is aging—last commit was 2025-07-12 and 251 days since last release—so expect limited active support.
License · maintenance · safety
MIT (permissive) — MIT license permits commercial and private use with minimal restrictions, requiring only license and copyright notice retention.
last release 2025-12-06 (251 days) · last repo commit 2025-07-12 · 3 stars
0 known vulnerabilities (OSV.dev, 2026-08-14) · 563,058 downloads/mo, #5,983 on PyPI
Alternatives
Verify before relying
pip install pyocse
from pyocse.build import Builder
import toml
import xmltodict- Whether ambertools or openff integration is optional or required for core functionality
- Minimum Python version and dependency version constraints not specified in metadata
- Whether LAMMPS must be pre-installed and configured separately or if the package handles setup
What it is and what it does
PYOCSE is a Python environment for automating organic crystal simulations focused on mechanical properties. It wraps two main workflows: first, it generates structural models and force fields by interfacing with external tools; second, it designs and executes LAMMPS-based molecular dynamics simulations to measure how organic crystals respond to mechanical loads like tension, compression, and shear. The package works with crystal structures and uses pyxtal for crystal representation.
The package is designed for materials scientists and computational chemists who need to systematically simulate mechanical behavior of organic crystals. It abstracts away much of the boilerplate for setting up LAMMPS input files, defining simulation tasks (tensile, compressive, shear), and managing supercell geometry. However, it requires external LAMMPS installation with specific modules compiled and relies on conda for environment setup.
Use it for
- Batch-simulate mechanical properties of organic crystals from a database to identify structure-property relationships.
- Generate force fields and run uniaxial tensile tests on crystal structures at specified temperatures and strain rates.
- Automate supercell construction and LAMMPS workflow setup for high-throughput mechanical screening of molecular crystals.
- Prepare periodic boundary condition simulations (shearing, compression) for organic materials without manual LAMMPS scripting.
Worth the install?
AI-flagged interpretation of the facts on this page. Verify before relying on it.
Yes, if you are a computational materials scientist working on organic crystal mechanics and already have LAMMPS installed with required modules.
The low install friction and permissive MIT license are favorable, but the aging maintenance status (251 days since last release, 3 repository stars) and unspecified Python version support mean you should verify compatibility with your environment and be prepared for limited community support.
Install
pyocse on PyPI
Before you install
Low install friction with only 2 runtime dependencies (toml, xmltodict). Maintenance status is aging—last commit was 2025-07-12 and 251 days since last release—so expect limited active support.
LAMMPS must be pre-installed and compiled with MOLECULE, EXTRA-MOLECULE, and KSPACE modules; conda environment setup required per documentation.
License in practice
MIT license permits commercial and private use with minimal restrictions, requiring only license and copyright notice retention.
Quickstart
pip install pyocse
from pyocse.build import Builder
import toml
import xmltodictVerify before relying
- Whether ambertools or openff integration is optional or required for core functionality
- Minimum Python version and dependency version constraints not specified in metadata
- Whether LAMMPS must be pre-installed and configured separately or if the package handles setup
Package facts
| License | MIT permissive |
| Python support | Not specified |
| Install friction | Low. Pure-Python wheel |
| Runtime dependencies | 2 packagestomlxmltodict |
| Maintenance | Aging 251 days since the last release |
| Last repo commit | |
| First released | |
| Downloads | 563,058 / month, #5,983 on PyPI 30-day window, as of 2026-08-14 |
| Known vulnerabilities | None known OSV.dev, checked 2026-08-14 |
| Classifiers | License :: OSI Approved :: MIT LicenseOperating System :: OS IndependentProgramming Language :: Python :: 3 |
Evidence: pyocse-0.1.3-py3-none-any.whl
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See also lammps · fairchem-core · pyxtal · chgnet · OpenMM · ase · symfc · MDAnalysis · dpdata · openseespy