croningp / electrondensity2
☆11Updated 6 months ago
Alternatives and similar repositories for electrondensity2:
Users that are interested in electrondensity2 are comparing it to the libraries listed below
- A collection of molecular optimisers and property calculators for use with stk.☆23Updated last month
- AIMNet-NSE model☆42Updated last year
- The architector python package - for 3D metal complex design. C22085☆44Updated this week
- Poltype 2: Automated Parameterization for AMOEBA☆44Updated this week
- A framework for performing active learning for training machine-learned interatomic potentials.☆32Updated 2 weeks ago
- ☆43Updated 2 years ago
- rule-based virtual polymer library generator☆36Updated 3 months ago
- Python program for modelling and simulating polymers.☆34Updated 3 weeks ago
- Shared repo for trajectory analysis and infrastructure development☆19Updated last year
- Development of High-Throughput Polymer Network Atomistic Simulation☆21Updated 5 months ago
- Code to compute electronic and steric features to create a database of ligands and their properties☆14Updated 3 years ago
- Scripts to convert between PDB to Tinker XYZ files, without using the existing TINKER programs for conversion.☆14Updated 3 years ago
- QM-based enzyme model generation and validation.☆12Updated 7 months ago
- Implicit Solvent Approach Based on Generalised Born and Transferable Graph Neural Networks for Molecular Dynamics Simulations☆33Updated last week
- ☆46Updated 7 months ago
- ASH is a Python-based computational chemistry and QM/MM environment, primarily for molecular calculations in the gas phase, explicit sol…☆68Updated this week
- AutoTST: A framework to perform automated transition state theory calculations☆38Updated 8 months ago
- Quick Reaction Coordinate using Python☆38Updated 10 months ago
- Generate Boltzmann-weighted Sterimol Steric Parameters for Conformationally-Flexible Substituents☆29Updated 2 years ago
- an interface to semi-empirical quantum chemistry methods implemented with pytorch☆49Updated 2 weeks ago
- A cross-platform application for visualization of molecular databases.☆33Updated 2 years ago
- Swarm-CG: Automatic Parametrization of Bonded Terms in MARTINI-based Coarse-Grained Models of Simple to Complex Molecules via Fuzzy Self-…☆45Updated 8 months ago
- sTDA-xTB Hamiltonian for ground state☆19Updated 2 years ago
- ☆10Updated 5 years ago
- Generate and predict molecular electron densities with Euclidean Neural Networks☆47Updated last year
- DBSTEP: DFT-based Steric Parameters - python-based tool to extract molecular shape and steric descriptors from essentially any structure …☆52Updated 5 months ago
- SO3krates and Universal Pairwise Force Field for Molecular Simulation☆90Updated 2 weeks ago
- byteff source code☆64Updated last month
- Data and model repository for the ASKCOS application☆16Updated 3 years ago
- PSP is a python toolkit for predicting atomic-level structural models for a range of polymer geometries.☆34Updated 9 months ago