Reverse Dependencies of ase

The following projects have a declared dependency on ase:

• optimade-client — Voilà/Jupyter client for searching through OPTIMADE databases.
• optuna — A hyperparameter optimization framework
• orb-models — Foundation models for computational chemistry.
• orca-parser — A module for parse ORCA output files including hessians (.hess) files
• Organisms — This program is designed to perform a genetic algorithm global optimisation for nanoclusters.
• orGUI — orGUI: Orientation and Integration with 2D detectors
• ORR-Optimization — Catalyst structure optimization for the oxygen reduction reaction on Pt and Au
• oteapi-core — Open Translation Environment (OTE) API.
• oximachine-featurizer — Mine MOF oxidation states and featurize metal sites.
• PACMAN-charge — Partial Atomic Charges for Porous Materials based on Graph Convolutional Neural Network (PACMAN)
• pantea — A Python package for developing machine learning interatomic potentials, based on JAX.
• panthera — Package for calculating thermochemistry with anharmonic corrections
• ParMan — Parman extends Python concurrent.futures to facilitate parallel workflows
• pdyna — Perovskite dynamics analysis package
• perconeb — A tool for finding percolation pathways in crystals
• perovskite-intercalation — Routines to create intercalated perovskite crystals
• pet-torch — no summary
• pheasy — A calculator for high-order force constants and phonon quasiparticles.
• physicsml — A package for all physics based/related models
• PLAMS — Python Library for Automating Molecular Simulations
• pMuTT — Python Multiscale Thermochemistry Toolbox (pmutt)
• poremks — for analytics on nanoporous molecular structures
• pormake — Python library for the construction of porous materials using topology and building blocks
• PoseButcher — A tool for categorising and segmenting virtual hits with reference to experimental protein structures and (fragment) hits.
• postopus — Postopus (the POST-processing of OctoPUS data) is an environment, written in python, that can help with the analysis of data that was computed using the Octopus package.
• ppafm — Classical force field model for simulating atomic force microscopy images.
• PVAssess — no summary
• pwdata — pwdata is a data pre-processing tool for PWMLFF, which can be used to extract features and labels. It also provides convenient interfaces for data conversion between different software.
• py-hrmc-sim — no summary
• py4vasp — Tool for assisting with the analysis and setup of VASP calculations.
• pyace-lite — Python bindings, utilities for PACE and fitting code "pacemaker"
• pyatoms — Python automated tools for materials screening
• PyBigDFT — Python utilities for BigDFT
• pycce — A package to compute spin dynamics using CCE method
• pychemcurv — Discrete and local curvature applied to chemistry and chemical reactivity
• pycsoap — Generation of SOAP descriptors.
• pyDFTutils — utils for DFT/TB calculation
• pydseamslib — Python bindings for seams-core
• pyfhiaims — An FHI-aims official Python package
• PyFLOSIC2 — Python-based Fermi-Löwdin orbital self-interaction correction (FLO-SIC)
• pyg-nightly — Graph Neural Network Library for PyTorch
• pyhrmc — A Python implementation of Hybrid Reverse Monte Carlo for electron scattering of thin films
• pyhrmc-dev — A Python implementation of Hybrid Reverse Monte Carlo for electron scattering of thin films
• pyiets — A tool for calculating inelastic tunneling spectra
• pyiron-atomistics — An interface to atomistic simulation codes including but not limited to GPAW, LAMMPS, S/Phi/nX and VASP.
• pyiron-contrib — Repository for user-generated plugins to the pyiron IDE.
• pyiron-lammps — Vector-oriented LAMMPS interface to rapidly iterate over series of atomistic structures or interatomic potentials.
• pyiron-potentialfit — Repository for user-generated plugins to the pyiron IDE.
• pykinml — Neural Net Potential Energy Surface
• pylammpsmpi — Parallel Lammps Python interface - control a mpi4py parallel LAMMPS instance from a serial python process or a Jupyter notebook
• pymatflow — An emulation assistant, input generation and manage for DFT programs
• pymatgen — Python Materials Genomics is a robust materials analysis code that defines core object representations for structures
• pymatgen-analysis-diffusion — Pymatgen add-on for diffusion analysis.
• pynics — Computing Nuclear Independent Chemical Shifts
• pyNSID — Framework for storing, visualizing, and processing N-Dimensional Spectroscopic and Imaging Data (NSID)
• pynta-flow — An automated workflow for reaction path exploration on metallic surfaces
• pynter-defects — Tools for atomistic calculations, provides features for point-defect calculations
• pynxtools — Extend NeXus for experiments and characterization in Materials Science and Materials Engineering and serve as a NOMAD parser implementation for NeXus.
• pypotlib — Python bindings and ASE adapters for potlib
• pyprocar — A Python library for electronic structure pre/post-processing.
• pyrovskite — Python package for 2D- and 3D-perovskites
• pyscal-rdf — Ontology based structural manipulation and quering
• pyscal2 — Python library written in C++ for calculation of local atomic structural environment
• pyscal3 — Python library written in C++ for calculation of local atomic structural environment
• Pysimxrd — XRD simulator
• pysisyphus — Python suite for exploring potential energy surfaces.
• pyTEMlib — pyTEM: TEM Data Quantification library through a model-based approach
• python-ace — Python bindings, utilities for PACE and fitting code "pacemaker"
• python-autojob — tools for automating job creation and management for DFT calculations
• pyxtal — Python code for generation of crystal structures based on symmetry constraints.
• pyxtal-ff — Python code for force field training of crystals
• qeh — Quantum Electrostatic Heterostructure Model
• qetools — A python wrapper for quantum espresso calculations
• QMCblip — A small package to couple Quantum Monte Carlo codes to Machine Learning Force Fields through ASE.
• qmlearn — QMLearn
• quacc — A platform to enable high-throughput, database-driven quantum chemistry and computational materials science
• quasigraph — quasigraph: Chemical and Geometric Descriptor Toolkit for Machine Learning Models.
• quests — Quick Uncertainty and Entropy from STructural Similarity
• rdkit2ase — interface between rdkit and ASE
• rdmc — A light-weight software package with expertise in handling Reaction Data and Molecular (including transitions states) Conformers.
• ReacNetGenerator — ReacNetGenerator: An automatic reaction network generator for reactive molecular dynamics simulation.
• reaction-path-step — A SEAMM plugin for finding transition states and reaction paths
• reaxpro-wrappers — The wrapper of AMS and Zacros drivers for SimPhoNy
• reptar — A tool for storing and analyzing manuscript-scale computational chemistry data
• rescupy — RESCUPy is a Python interface for the material simulation tool RESCU+ and the transport simulation tool NanoDCAL+.
• RIIGID — RIIGID - RIgid Interface Geometry IDentification
• runnerase — An Interface between the Runner Neural Network Energy Representation (RuNNer) and the Atomic Simulation Environment (ASE).
• safe-ase — safe_ase
• sagar — Structures of Alloys Generation And Recognition
• schnetpack — SchNetPack - Deep Neural Networks for Atomistic Systems
• scythe-extractors — A library of tools that generate summaries of the data contained in scientific data files
• sea-urchin — The Electrolyte Machine is a set of Python tools to post-process trajectories from AIMD, MD and metadynamics simulations.
• seamm-ase — Connector between SEAMM and ASE
• Sella — no summary
• sgdml — Reference implementation of the GDML and sGDML force field models.
• shakenbreak — Package to generate and analyse distorted defect structures, in order to identify ground-state and metastable defect configurations.
• shore-pkg-geonda — python wrapper for OCEAN-FEFF
• sidpy — Python utilities for storing, visualizing, and processing Spectroscopic and Imaging Data (SID)
• siesta-tools — Set of packages oriented to improve Density Functional Theory Analysis and manipulation of geometries.
• siman — Manager for DFT calculations