molssi-seamm / seammLinks
The core of the SEAMM environment and graphical interface.
☆12Updated last month
Alternatives and similar repositories for seamm
Users that are interested in seamm are comparing it to the libraries listed below
Sorting:
- ☆26Updated last month
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆14Updated 5 months ago
- A fully featured ASE calculator for xTB☆21Updated 8 months ago
- APDFT calculates quantumchemical results for many molecules at once.☆14Updated 2 years ago
- ☆25Updated 8 months ago
- Mr. Network is a python reaction-network for molecular systems☆11Updated 3 years ago
- Adds Orb Model functionality to LAMMPS via Python wrapping☆14Updated 3 months ago
- WhereWulff: A semi-autonomous workflow for systematic catalyst surface reactivity under reaction conditions☆32Updated last year
- Tools for machine learnt interatomic potentials☆33Updated last week
- Tracking citations of atomistic simulation engines☆23Updated last week
- 2017-09-26 Linux source.☆14Updated 3 years ago
- Create atomistic structures with ASE, rdkit and packmol☆12Updated last week
- Code repo of Automated MUltiscale Simulation Environment (AMUSE) for multiscale modeling of heterogenous catalytic reactions☆22Updated 8 months ago
- A software for automating materials science computations☆31Updated last month
- An ecosystem for digital reticular chemistry☆48Updated 10 months ago
- A collection of simulation recipes for the atomic-scale modeling of materials and molecules☆25Updated this week
- PyTorch Autodiff DFT-D3 Implementation.☆19Updated last week
- Moment Invariants Local Atomic Descriptor☆32Updated 10 months ago
- a unified interface for molecular harmonic vibrational frequency calculations☆31Updated 11 months ago
- Vote on whether you think predicted crystal structures could be synthesised☆18Updated 11 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
- `quansino` is a modular package based on the Atomic Simulation Environment (ASE) for quickly building custom Monte Carlo algorithms☆27Updated last week
- This is a repository containing an advanced tutorial for jobflow (https://github.com/materialsproject/jobflow) related to computational …☆17Updated 2 years ago
- rNets: A standalone package to visualize reaction networks☆16Updated 8 months ago
- predicting charges on MOF atoms via a message passing MOFs☆24Updated 4 years ago
- MatID is a Python package for identifying and analyzing atomistic systems based on their structure.☆13Updated 4 months ago
- Public repository for symmetry-adapted Gaussian Process Regression (SA-GPR)☆20Updated 5 months ago
- Software for evaluating pareto-optimal synthesis pathways☆25Updated last year
- A collection of files related to machine learning force fields☆21Updated last year
- Extended conductor-like polarizable continuum solvation model☆20Updated 4 months ago