Ecosyste.ms: Repos
An open API service providing repository metadata for many open source software ecosystems.
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