Ecosyste.ms: Repos

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Package Usage: conda: ase

ASE is a set of tools and Python modules for setting up, manipulating, running, visualizing and analyzing atomistic simulations. Python 3.5+
18 versions
Latest release: over 2 years ago
68 dependent packages

View more package details: https://packages.ecosyste.ms/registries/anaconda.org/packages/ase

View more repository details: https://repos.ecosyste.ms/hosts/GitLab.com/repositories/ase%2Fase

Dependent Repos 49

pyscal/pyscal
Python library written in C++ for calculation of local atomic structural environment
  • .ci_support/environment.yml
  • binder/environment.yml

Size: 13.1 MB - Last synced: about 1 month ago - Pushed: 4 months ago

mastricker/pyiron_contrib Fork of pyiron/pyiron_contrib
User developments to extend and modify core pyiron functionality
  • 3.22.1.* .ci_support/environment.yml

Size: 18.2 MB - Last synced: about 1 year ago - Pushed: about 1 year ago

Xundrug/MolTaut
MolTaut, a tool for the rapid generation of favorable states of drug-like molecules in water
  • 3.22.1 environment.yaml

Size: 140 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

ICAMS/strucscan
A lightweight python-based framework for high-throughput material simulation
  • environment.yml
  • .ci_support/environment.yml

Size: 569 KB - Last synced: about 9 hours ago - Pushed: over 1 year ago

kimrojas/gofee-book
Tutorial on GOFEE usage with different calculators
  • 3.17.0 book/files/test-suite/scripts/environment.yml
  • environment.yml

Size: 1.9 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago

chrisjsewell/ase-notebook
Highly configurable 2D (SVG) & 3D (threejs) visualisations for ASE/Pymatgen structures, within the Jupyter Notebook.
  • >=3.18,<4 binder/environment.yml

Size: 216 KB - Last synced: 16 days ago - Pushed: over 1 year ago

egh17/TightEV
  • 3.19.1 environment.yml

Size: 414 KB - Last synced: about 1 year ago - Pushed: over 3 years ago

pyiron-dev/pyiron-quantum-espresso
quantum espresso interface for pyiron based on ase
  • .binder/environment.yml

Size: 621 KB - Last synced: about 1 year ago - Pushed: over 2 years ago

ReactionMechanismGenerator/T3
The Tandem Tool (T3) for automated chemical kinetic model development
  • >=3.15.0 environment.yml

Size: 15.1 MB - Last synced: 11 days ago - Pushed: 12 days ago

mfherbst/aachen_introduction_dftk
A short lecture introducing plane-wave DFT methods and DFTK
  • environment.yml

Size: 4.44 MB - Last synced: about 1 year ago - Pushed: almost 2 years ago

mbarbry/pynao
PyNAO the Python Numerical orbital code
  • environment.yml

Last synced: 12 months ago

ePSIC-DLS/Hyperspy_Workshop_2021
This repository contains the notebooks used for the 2021 Hyperspy Workshop at ePSIC, Diamond Light Source.
  • environment.yml

Size: 66.6 MB - Last synced: about 1 year ago - Pushed: about 3 years ago

jacksund/simmate
The Simulated Materials Ecosystem (Simmate) is a toolbox and framework for computational materials research.
  • >=3.22.1,<=3.22.1 .github/environment.yaml

Size: 85.6 MB - Last synced: about 2 months ago - Pushed: about 2 months ago

AIScienceTutorial/intro-to-bayesian-optimization
  • 3.21.* environment.yml

Size: 16.8 MB - Last synced: 7 months ago - Pushed: about 3 years ago

xiaoruiDong/easy_rmg_model
Contains some of the scripts and APIs to easily build a model by RMG
  • >=3.15.0 environment.yml

Size: 192 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago

ess-dmsc-dram/python-course-ikon
A collection of notebooks for the IKON python training
  • environment.yml

Size: 5 MB - Last synced: 10 months ago - Pushed: over 1 year ago

medford-group/bdqm-vip
  • environment.yml

Size: 200 MB - Last synced: 9 months ago - Pushed: 9 months ago

JMorado/ParaMol
A Package for Parametrization of Molecular Mechanics Force Fields
  • docs/environment.yml

Size: 14.1 MB - Last synced: 7 months ago - Pushed: over 1 year ago

APIOxy/APIOxy
APIOxy
  • >=3.15.0 environment.yml

Size: 284 KB - Last synced: 7 months ago - Pushed: almost 2 years ago

conda-envs/default
  • environment.yml

Last synced: about 1 year ago

kimrojas/quantum-espresso-book
Tutorial files and documentation
  • environment.yml
  • 3.17.0 book/files/test-suite/scripts/environment.yml

Size: 1.91 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

fekad/jupyter-jsmol
This is JSmol viewer widget for Jupyter Notebooks and JupyterLab
  • .binder/environment.yml

Size: 22.2 MB - Last synced: 24 days ago - Pushed: about 1 year ago

yuvipanda/mybinder.org-analytics 📦
Notebooks & code for analyzing mybinder.org statistics
  • 3.16.2.* sparse/repos/jan-janssen/distances/binder/environment.yml

Size: 4.14 MB - Last synced: about 2 months ago - Pushed: almost 3 years ago

jensengroup/HeckQM
A QM-based workflow for determining the regioselectivity of palladium-catalyzed Heck reactions.
  • 3.22.1.* environment.yml

Size: 68.2 MB - Last synced: about 1 month ago - Pushed: over 1 year ago

petra-sim/petra
Bloch / Plane Wave Electron Transport
  • environment.yml

Last synced: over 1 year ago

dgehringer/pyiron_contrib Fork of pyiron/pyiron_contrib
User developments to extend and modify core pyiron functionality
  • 3.22.1.* .ci_support/environment.yml

Size: 17 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

hello-arun/lets-run
A run to complete 400-coding problems as early as possible
  • environment.yml

Size: 7.59 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

DanaResearchGroup/AM3DB
3D Atom Mapping Database
  • >=3.15.0 environment.yml

Size: 821 KB - Last synced: about 1 year ago - Pushed: over 1 year ago

lanl/Architector
The architector python package - for 3D metal complex design. C22085
  • .ci_support/environment.yml
  • environment.yml

Size: 11.2 MB - Last synced: 20 days ago - Pushed: 20 days ago

haim/nglview Fork of nglviewer/nglview
Jupyter widget to interactively view molecular structures and trajectories
  • environment.yml

Size: 297 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

j-degroot/ACMDD
  • 3.22.1 P10_Docking/environment.yml

Size: 68 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

bgbaizh/GlassViewer Fork of pyscal/pyscal
Automatic parallel order parameter calculation for multiple MD trajectories, specializing in Nucleation Problems and Metal Glass Systems.
  • .ci_support/environment.yml
  • binder/environment.yml

Size: 44.6 MB - Last synced: about 1 year ago - Pushed: about 1 year ago

nglviewer/nglview
Jupyter widget to interactively view molecular structures and trajectories
  • environment.yml

Size: 302 MB - Last synced: 17 days ago - Pushed: 3 months ago

mcvine/training
MCVINE training
  • 3.16.0 binder/environment.yml

Size: 6.11 MB - Last synced: 2 months ago - Pushed: over 1 year ago

fjclark/ani_mmml_corrections
Scripts for carrying out mm->ml corrections with ANI
  • 3.22.1 environment.yml

Size: 4.92 MB - Last synced: about 1 year ago - Pushed: about 1 year ago

shihchengli/APE
APE - Automated Property Estimator
  • >=3.15.0 environment.yml

Size: 8.55 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

paolodeangelis/SEI_builder
This app is an ASE-base workflow used to reproduce a rational initial SEI morphology at the atomic scale by stochastically placing the crystal grains of the inorganic salts formed during the SEI's reaction.
  • 3.22.1.* environment.yml

Size: 11.9 MB - Last synced: 28 days ago - Pushed: 28 days ago

pyiron/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.
  • 3.22.1.* .ci_support/environment.yml

Size: 53.9 MB - Last synced: 8 days ago - Pushed: 9 days ago

rosswhitfield/javelin
Disordered materials modelling and single crystal diffuse scattering calculator
  • environment.yml

Size: 384 KB - Last synced: 9 months ago - Pushed: about 3 years ago

luleran2010/my_c2db_scaper
A little code to scrape the C2DB database
  • 3.22.1 environment.yml

Size: 5.45 MB - Last synced: about 1 year ago - Pushed: about 2 years ago

verysure/miniconda3-rdkit-dftb
Singularity container with minconda3, rdkit and dftb
  • files/environment.yml

Size: 6.84 KB - Last synced: 9 months ago - Pushed: almost 6 years ago

maurergroup/PX919
Interactive Jupyter notebooks on topics of computational chemistry
  • environment.yml

Size: 16.6 MB - Last synced: about 1 year ago - Pushed: over 1 year ago

globus-labs/conformer-optimization
Code for finding the ground state conformer
  • 3.21.* environment.yml

Size: 72.3 KB - Last synced: about 1 year ago - Pushed: over 1 year ago

AdrianOrenstein/travelling-salesman-problem-pytorch
  • 3.20.1 environment.yaml

Size: 1.75 MB - Last synced: about 1 year ago - Pushed: over 2 years ago

robinzixuan/MedfordLab
Machine Learning in chemical energy analysis
  • environment.yml

Size: 144 MB - Last synced: over 1 year ago - Pushed: over 4 years ago

pgasparo/spots2reciprocal
Script to transform a list of 2D Bragg rflection centroids to the reciprocal space
  • environment.yml

Size: 19.9 MB - Last synced: 12 months ago - Pushed: almost 2 years ago

pgasparo/train-ml
Few useful tools to prepare rapidly PTMD simulations for i-PI from templates
  • 3.20.1 prepare_deepmd/environment.yml

Size: 97.2 MB - Last synced: 12 months ago - Pushed: over 3 years ago

ghutchis/boptimol
Bayesian geometry optimization experiments
  • environment.yml

Size: 24.2 MB - Last synced: 7 months ago - Pushed: 7 months ago

hello-arun/ICET-Tutorial
Integrated Cluster Expansion Toolkit
  • environment.yml

Size: 2.79 MB - Last synced: about 1 year ago - Pushed: about 2 years ago

AAriam/nglview Fork of nglviewer/nglview
Jupyter widget to interactively view molecular structures and trajectories
  • environment.yml

Size: 301 MB - Last synced: 10 days ago - Pushed: about 1 year ago

byahn2/nlp_utils Fork of MHDLab/nlp_utils
package for natural language processing
  • 3.22.0 environment.yml

Size: 40 KB - Last synced: 10 months ago - Pushed: almost 3 years ago

chemle/emle-engine
An engine for electrostatic ML embedding for multiscale modelling.
  • environment.yaml

Size: 2.96 MB - Last synced: 10 days ago - Pushed: 10 days ago

jan-janssen/my-conda-environment
My conda environments
  • 3.22.1 linux_x64/environment.yml
  • 3.22.1 macbookpro_arm/environment.yml
  • 3.22.1 macbookpro_x64/environment.yml

Size: 278 KB - Last synced: 3 months ago - Pushed: 3 months ago

sudarshanv01/coeffnet
Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.
  • environment.yml

Size: 51 MB - Last synced: about 1 month ago - Pushed: 4 months ago

aminrezasefid/GeoMol-cloned
  • 3.22.1 environment.yml

Size: 64.3 MB - Last synced: 7 months ago - Pushed: 7 months ago

UCL-DDMD/ASE-Tutorials
  • environment.yml

Size: 30.1 MB - Last synced: 6 months ago - Pushed: 6 months ago

materialdigital/pyiron_grain_boundary_segregation_energies
An example of how to find potentials suitable for finding segregation energies to grain boundaries using DFT benchmark comparison in pyiron
  • environment.yml

Size: 2.79 MB - Last synced: 6 months ago - Pushed: 6 months ago

gVallverdu/pychemcurv
Discrete and local curvature applied to chemistry and chemical reactivity
  • >=3.* environment.yml

Size: 10.4 MB - Last synced: about 1 month ago - Pushed: 3 months ago

zadorlab/pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
  • >=3.22.1 environment.yml

Size: 9.66 MB - Last synced: about 2 months ago - Pushed: about 2 months ago

yuanqidu/M2Hub
  • 3.21.1.* environment.yml

Size: 42.3 MB - Last synced: 4 months ago - Pushed: 4 months ago

X34354/train_simulation
  • 3.22.1.* NeuralForceField/environment.yml

Size: 64.4 MB - Last synced: about 1 month ago - Pushed: 2 months ago

santi921/qtaim_embed
  • 3.22.1 env/environment.yml

Size: 41.6 MB - Last synced: 23 days ago - Pushed: 23 days ago

jan-janssen/LangSim
Application of Large Language Models (LLM) for computational materials science
  • environment.yml

Size: 34.5 MB - Last synced: 21 days ago - Pushed: 21 days ago

logsdail/external_examples
Example scripts and Jupyter notebooks that complement the code presented in our repositories.
  • environment.yml

Size: 6.32 MB - Last synced: about 15 hours ago - Pushed: 1 day ago