Ecosyste.ms: Repos
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Package Usage: conda: pymatgen
Python Materials Genomics is a robust materials analysis code that defines core object representations for structures and molecules with support for many electronic structure codes. It is currently the core analysis code powering the Materials Project (https://www.materialsproject.org).
88 versions
Latest release: over 1 year ago
47 dependent packages
View more package details: https://packages.ecosyste.ms/registries/anaconda.org/packages/pymatgen
View more repository details: https://repos.ecosyste.ms/hosts/GitHub/repositories/materialsproject%2Fpymatgen
Dependent Repos 33
sparks-baird/mp-time-split 📦
Use time-splits for Materials Project entries for generative modeling benchmarking.- environment.yml
Size: 1.79 MB - Last synced: 30 days ago - Pushed: 12 months ago
sparks-baird/xtal2png
Encode/decode a crystal structure to/from a grayscale PNG image for direct use with image-based machine learning models such as Palette.- environment.yml
Size: 21.2 MB - Last synced: 30 days ago - Pushed: 8 months ago
mjwen/rxnrep
Contrastive pretraining to learn chemical reaction representations (RxnRep) for downstream tasks.- environment.yml
Size: 55.4 MB - Last synced: 12 months ago - Pushed: almost 2 years ago
srmnitc/structural_analysis_ADIS_2020
Structural analysis using pyiron and pyscal- binder/environment.yml
Size: 35.7 MB - Last synced: about 1 year ago - Pushed: over 3 years ago
pyiron/collaborative_pyiron_in_binder
Example how to collaborate on mybinder using pyiron- .binder/environment.yml
Size: 7.94 MB - Last synced: over 1 year ago - Pushed: almost 2 years ago
niklassiemer/SFB_examples
- binder/environment.yml
Size: 331 KB - Last synced: over 1 year ago - Pushed: almost 2 years ago
sbanik2/CEGANN
Crystal Edge Graph Attention Neural Network- 2021.2.16.* environment.yml
Size: 64.7 MB - Last synced: 11 months ago - Pushed: over 1 year ago
jacksund/simmate
The Simulated Materials Ecosystem (Simmate) is a toolbox and framework for computational materials research.- >=2022.1.9,<2022.11.8 .github/environment.yaml
Size: 85.7 MB - Last synced: 5 days ago - Pushed: 9 days ago
pyiron/potentials-workshop-2022
- environment.yml
Size: 101 MB - Last synced: 11 months ago - Pushed: 11 months ago
yoshida-lab/crystallus
- env/environment.yml
Size: 805 KB - Last synced: over 1 year ago - Pushed: almost 2 years ago
niklassiemer/showcases
- binder/environment.yml
Size: 22.5 KB - Last synced: over 1 year ago - Pushed: almost 2 years ago
mfherbst/juliacon_dft_workshop
A mathematical look on density-functional theory and DFTK- environment.yml
Size: 478 KB - Last synced: over 1 year ago - Pushed: almost 3 years ago
mjwen/bondnet
A graph neural network for the prediction of bond dissociation energies for molecules of any charge.- 2020.8.13 binder/environment.yml
Size: 119 MB - Last synced: 8 months ago - Pushed: about 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: 2 days ago - Pushed: over 1 year ago
niklassiemer/pyiron_gui_example
- binder/environment.yml
Size: 32.1 MB - Last synced: over 1 year ago - Pushed: almost 3 years ago
kamronald/smol Fork of CederGroupHub/smol
Statistical Mechanics on Lattices- environment.yml
Size: 38.6 MB - Last synced: 4 months ago - Pushed: 4 months ago
pyiron/docker-stacks Fork of max-hassani/pyiron-docker-stack
Ready-to-run Docker images containing pyiron applications- 2022.11.7.* continuum/environment.yml
Size: 1.11 MB - Last synced: about 10 hours ago - Pushed: about 11 hours 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
haim/nglview Fork of nglviewer/nglview
Jupyter widget to interactively view molecular structures and trajectories- environment.yml
Size: 297 MB - Last synced: over 1 year ago - Pushed: over 1 year ago
j-degroot/ACMDD
- 2022.2.1 P10_Docking/environment.yml
Size: 68 MB - Last synced: 4 days ago - Pushed: over 1 year ago
nglviewer/nglview
Jupyter widget to interactively view molecular structures and trajectories- environment.yml
Size: 302 MB - Last synced: 28 days ago - Pushed: 3 months ago
yuvipanda/datahub Fork of berkeley-dsep-infra/datahub
JupyterHubs for use by Berkeley enrolled students- 2022.0.11.* deployments/datahub/images/default/environment.yml
Size: 69.8 MB - Last synced: about 2 months ago - Pushed: over 1 year ago
CumbyLab/gridrdf
Code for calculating grouped representation of interatomic distances (GRID) from crystal structures, and applying this in machine learning models.- >=2019.7.2 environment.yml
Size: 2.68 MB - Last synced: 9 days ago - Pushed: 12 months ago
soumyajyotih/pyiron Fork of pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.- binder/environment.yml
Size: 44 MB - Last synced: over 1 year ago - Pushed: over 1 year ago
sparks-baird/mat_discover
A materials discovery algorithm geared towards exploring high-performance candidates in new chemical spaces.- environment.yml
Size: 88.7 MB - Last synced: 2 days ago - Pushed: 7 months ago
pyiron/pyiron
pyiron - an integrated development environment (IDE) for computational materials science.- binder/environment.yml
Size: 45 MB - Last synced: 2 months ago - Pushed: 2 months ago
pyiron/pyiron_atomistics
pyiron_atomistics - an integrated development environment (IDE) for atomistic simulation in computational materials science.- 2022.11.7.* .ci_support/environment.yml
- binder/environment.yml
Size: 54 MB - Last synced: about 19 hours ago - Pushed: about 20 hours ago
luleran2010/my_c2db_scaper
A little code to scrape the C2DB database- 2022.3.29 environment.yml
Size: 5.45 MB - Last synced: over 1 year ago - Pushed: about 2 years 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: 21 days ago - Pushed: about 1 year ago
byahn2/nlp_utils Fork of MHDLab/nlp_utils
package for natural language processing- 2022.0.10 environment.yml
Size: 40 KB - Last synced: 11 months ago - Pushed: almost 3 years ago
shaneknapp/datahub Fork of berkeley-dsep-infra/datahub
JupyterHubs for use by Berkeley enrolled students- 2022.0.11.* deployments/datahub/images/default/environment.yml
Size: 71.4 MB - Last synced: 19 days ago - Pushed: 19 days ago
qchempku2017/WFacer Fork of CederGroupHub/WFacer
Modulated automation of cluster expansion based on atomate2 and Jobflow- environment.yml
Size: 1.7 MB - Last synced: 9 months ago - Pushed: 9 months ago
lbluque/smol Fork of CederGroupHub/smol
Statistical Mechanics on Lattices- environment.yml
Size: 38.6 MB - Last synced: 11 days ago - Pushed: 12 days ago
ryanlovett/datahub Fork of berkeley-dsep-infra/datahub
JupyterHubs for use by Berkeley enrolled students- 2022.0.11.* deployments/datahub/images/default/environment.yml
Size: 71.7 MB - Last synced: about 10 hours ago - Pushed: about 11 hours ago
jan-janssen/my-conda-environment
My conda environments- 2023.10.11 linux_x64/environment.yml
- 2023.10.4 macbookpro_arm/environment.yml
- 2023.10.4 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 2 months ago - Pushed: 4 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- >=2022.0.17 environment.yml
Size: 10.4 MB - Last synced: about 2 months ago - Pushed: 3 months ago
mamunm/MatGNN
Graph Neural Network Library for Materials Science- 2023.12.18.* environment.yml
Size: 515 KB - Last synced: 4 months ago - Pushed: 4 months ago
X34354/train_simulation
- 2022.5.26 NeuralForceField/environment.yml
Size: 64.4 MB - Last synced: about 2 months ago - Pushed: 3 months ago
santi921/qtaim_embed
- 2023.6.28 env/environment.yml
Size: 41.6 MB - Last synced: about 1 month ago - Pushed: about 1 month ago
divelab/AIRS
Artificial Intelligence Research for Science (AIRS)- 2020.11.11 OpenMat/SyMat/environment.yml
Size: 228 MB - Last synced: 19 days ago - Pushed: 23 days ago
