Ecosyste.ms: Repos

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Package Usage: conda: xtb

Semiempirical Extended Tight-Binding Program Package
9 versions
Latest release: almost 2 years ago
4 dependent packages

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

View more repository details: https://repos.ecosyste.ms/hosts/GitHub/repositories/grimme-lab%2Fxtb

Dependent Repos 10

egh17/TightEV
  • 6.3.2 environment.yml

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

john-herbert-group/pyfragment
Fragmentation code for the Herbert Group
  • environment.yml

Last synced: about 1 year ago

charnley/regiosqm
Re re implementation of regiosqm, now in svelte
  • environment.yml

Size: 112 KB - Last synced: about 1 year ago - Pushed: almost 2 years ago

josejimenezluna/delfta
Δ-QML for medicinal chemistry
  • 6.4.1.* docs/environment.yml
  • 6.3.1.* environment.yml

Size: 3.75 MB - Last synced: 10 months ago - Pushed: about 1 year ago

juius/confgen
Generate Conformers in RDKit
  • 6.4.0.* environment.yml

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

aspuru-guzik-group/Tartarus
A Benchmarking Platform for Realistic And Practical Inverse Molecular Design
  • 6.4.1 environment.yml

Size: 69.7 MB - Last synced: 3 months ago - Pushed: 9 months ago

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

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

coleygroup/dipolar_cycloaddition_dataset
The code and data associated to the 1,3-dipolar cycloaddition reaction project
  • 6.3.* environment.yml

Size: 120 MB - Last synced: 4 months ago - Pushed: over 1 year ago

Strandgaard96/GB_GA Fork of jensengroup/GB_GA
Graph-based genetic algorithm for nitrogen fixation
  • environment.yml

Size: 107 MB - Last synced: 12 months ago - Pushed: 12 months ago

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

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

ekwan/cctk
Python-based library for working with computational chemistry files
  • docs/environment.yml

Size: 67.6 MB - Last synced: 2 days ago - Pushed: about 1 month ago

alkorolyov/linux_qm
Installation of orca in Linux
  • environment.yml

Size: 11.6 MB - Last synced: 6 months ago - Pushed: 6 months ago

zadorlab/pynta
Pynta - an automated workflow for reaction path exploration on metallic surfaces
  • >=6.4.1 environment.yml

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

X34354/train_simulation
  • 6.5.0 NeuralForceField/environment.yml

Size: 64.4 MB - Last synced: about 2 months ago - Pushed: 3 months ago

chimie-paristech-CTM/TS-tools
This is the repository corresponding to the TS-tools project.
  • 6.3.* environment.yml

Size: 452 KB - Last synced: about 1 month ago - Pushed: about 1 month ago