DYang90 / PyAmespLinks
An ASE interface to Amesp
☆12Updated last year
Alternatives and similar repositories for PyAmesp
Users that are interested in PyAmesp are comparing it to the libraries listed below
Sorting:
- ☆15Updated 2 years ago
- efficient TDDFT-ris based on MOKIT and PySCF☆20Updated 7 months ago
- ☆19Updated 3 years ago
- PyTorch Autodiff DFT-D3 Implementation.☆20Updated last week
- DensToolKit is a suite of programs for analyzing the molecular electron density (ρ) and several fields derived from it. DTK also include…☆18Updated this week
- RPMD and rate constant calculations on black-box potential energy surfaces☆14Updated last week
- Package containing several workflows to compute molecular properties for nanomaterials☆12Updated last year
- 2017-09-26 Linux source.☆17Updated 3 years ago
- An interface program between Gaussian and CFour.☆13Updated 2 years ago
- Python script for calculating vibrational density of states (DOS) from LAMMPS dump file☆18Updated last year
- ☆22Updated 2 years ago
- Amateurish molecular electronic structure program.(for linux)☆23Updated 8 years ago
- Advanced ASE Transition State Tools for ABACUS and Deep-Potential☆37Updated 6 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
- eXtended Equivairant Graph Neural Network☆13Updated 2 months ago
- ☆18Updated 6 years ago
- ☆20Updated 9 months ago
- A Computational Chemistry DataBase☆42Updated 4 years ago
- ☆31Updated last year
- Tracking citations of atomistic simulation engines☆24Updated this week
- MD2D: a python module for accurate determination of diffusion coefficient from molecular dynamics☆21Updated 2 years ago
- calculate chemical bond strength in solids, surfaces and molecules☆23Updated 2 weeks ago
- A PyMOL plugin for visualizing vibrations in molecules and solids☆42Updated 11 months ago
- Quick tools for materials chemistry☆19Updated last year
- An Educational Hartree-Fock Code in Python: Transparent Implementation of Gaussian-Type Integrals, SCF Procedures, and Geometry Optimizat…☆34Updated last week
- n2v: Density-to-potential Inversion Suite☆23Updated 3 years ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 7 months ago
- Generate isosurface from density data☆13Updated 4 months ago
- An interface between the Materials Project software suite and the Schrodinger Python API, designed to allow for high-throughput execution…☆13Updated last year
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated last month