DYang90 / PyAmespLinks
An ASE interface to Amesp
☆12Updated 2 years ago
Alternatives and similar repositories for PyAmesp
Users that are interested in PyAmesp are comparing it to the libraries listed below
Sorting:
- ☆15Updated 3 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated 3 months ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 10 months ago
- eXtended Equivairant Graph Neural Network☆13Updated 5 months ago
- PyTorch Autodiff DFT-D3 Implementation.☆23Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆19Updated 3 months ago
- ☆19Updated 7 years ago
- a unified interface for molecular harmonic vibrational frequency calculations☆33Updated 5 months ago
- RPMD and rate constant calculations on black-box potential energy surfaces☆15Updated this week
- Tracking citations of atomistic simulation engines☆26Updated 2 weeks ago
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- ☆19Updated 4 years ago
- A script for calculating Fermi-Softness.☆13Updated 3 years ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆44Updated 2 months ago
- A python script to obtain XYG3-type doubly hybrid (xDH) results using the standard Gaussian xx package (xx=03, 09 and/or 16)☆15Updated 3 years ago
- SMolSAT.py: Soft-Matter Molecular Simulation Analysis Toolkit☆15Updated last year
- ☆22Updated 2 years ago
- ☆33Updated last year
- Generate isosurface from density data☆14Updated 7 months ago
- n2v: Density-to-potential Inversion Suite☆24Updated 3 years ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆21Updated 10 months ago
- An interface program between Gaussian and CFour.☆13Updated 2 years ago
- Radial Distribution Function(rdf) 镜像分布函数计算☆15Updated 5 years ago
- code for ZStruct-2☆14Updated last year
- Encoding chemistry to interpret crystallographic data☆27Updated last week
- Global Optimizer for Clusters, Interfaces, and Adsorbates☆32Updated 2 weeks ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆19Updated last year
- Python utilities for performing MECP (Minimum Energy Crossing Point) with Gaussian☆20Updated 5 years ago
- DEPRECATED: Simple python scripts to somehow mangle CP2K output and generate some input☆29Updated 6 years ago