Stars
Artefacts from the first complete run of the Lossfunk AI Scientist pipeline for paper accepted at Agents4Science 2025.
An open-source Python package for creating fast and accurate interatomic potentials.
A curated list of awesome LLM agents frameworks.
An automatic tool utilizing multi agent framework CrewAI and MCP for VASP calculation.
PyXRD is a python implementation of the matrix algorithm for computer modeling of X-ray diffraction (XRD) patterns of disordered lamellar structures.
Python wrapper for PXRD pattern calculation based on pyobjcryst
ObjCryst++ re-packaged for installation as a shared library
JAX-based framework for Lattice Hamiltonian simulation
A curated list of awesome Zotero resources
LASP python library including scripts and auto-NNtrain workflow
invemichele / plumed2
Forked from plumed/plumed2Development version of plumed 2
Supporting material for the paper "Data driven collective variables for enhanced sampling"
Pizza.py is a loosely integrated collection of tools written in Python, many of which provide pre- and post-processing capability for the LAMMPS molecular dynamics package.
Ab-initio Interface Materials Simulation Project for Grain Boundaries (AIMSGB)
Compiled binaries and sources of LAMMPS, redistributed by AdvanceSoft Corp.
Deep Modeling for Molecular Simulation 2023, four-day in-person workshop, July 11-14, 2023
A lightweight python package for reading and writing VASP ML_AB files
Packmol - Initial configurations for molecular dynamics simulations