Molecular Crystal Simulation Library (mcse) is an open-source Python package for manipulating and analyzing molecular crystal structures
☆15May 30, 2022Updated 4 years ago
Alternatives and similar repositories for mcse
Users that are interested in mcse are comparing it to the libraries listed below. We may earn a commission when you buy through links labeled 'Ad' on this page.
Sorting:
- Arjuna Public Documentation for Users☆14May 25, 2023Updated 3 years ago
- Accelerated molecular crystal structure determination from powder diffraction data☆13Jun 20, 2025Updated 11 months ago
- OpenRSP: open-ended response theory.☆16Aug 16, 2020Updated 5 years ago
- Molecular Crystal Representation from Transformer☆16Dec 19, 2024Updated last year
- Convert Gaussian optimization output (.log) file to xyz or gjf file☆16Nov 30, 2017Updated 8 years ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- Encoding chemistry to interpret crystallographic data☆27Jun 5, 2026Updated last week
- ☆14Sep 10, 2024Updated last year
- QXMD: Non-adiabatic Quantum Molecular Dynamics Simulation Engine☆14May 2, 2026Updated last month
- 3DStructGen: an interactive web-based 3D structure generation for non-periodic molecule and crystal.☆16Feb 10, 2020Updated 6 years ago
- Research repository for the proposed equivariant graph attention network that operates on large biomolecules proposed by Le et al. (2022)☆20Dec 1, 2022Updated 3 years ago
- Genetic Algorithm (GA) program for optimizing the parameters of a polarizable force field based on the AMOEBA functional form☆13Jul 27, 2018Updated 7 years ago
- Parse the Drugs@FDA data into a postgres DB☆11Dec 8, 2022Updated 3 years ago
- Lava is a general-purpose calculator that provides a python interface to enable one-click calculation of the many common properties with …☆17May 31, 2022Updated 4 years ago
- The core of the SEAMM environment and graphical interface.☆17Mar 19, 2026Updated 2 months ago
- Deploy to Railway using AI coding agents - Free Credits Offer • AdUse Claude Code, Codex, OpenCode, and more. Autonomous software development now has the infrastructure to match with Railway.
- A shell script for creating a SQL database from weekly Drugs@FDA snapshot data.☆13Oct 29, 2021Updated 4 years ago
- Website documentation for the VeloxChem program.☆17Updated this week
- Equivariant network to predict activation barriers and molecular orbitals through coefficients of molecular orbitals.☆13Feb 13, 2024Updated 2 years ago
- Bayesian optimization used for kuka workflow☆20Mar 21, 2023Updated 3 years ago
- A python utility to convert between XYZ and Z-matrix geometries.☆43Jul 21, 2022Updated 3 years ago
- Back of the battery calculator with Intercalation Station☆20Jun 20, 2023Updated 2 years ago
- A smile is all you need: Predicting limiting activity coefficients from SMILES with natural language processing☆23Sep 2, 2024Updated last year
- Set of scripts to automate the calculation of crystal lattice energies.☆14Oct 17, 2024Updated last year
- ☆24Dec 11, 2024Updated last year
- Managed Kubernetes at scale on DigitalOcean • AdDigitalOcean Kubernetes includes the control plane, bandwidth allowance, container registry, automatic updates, and more for free.
- ☆26Jul 2, 2023Updated 2 years ago
- An interface program between Gaussian and CFour.☆14Sep 18, 2023Updated 2 years ago
- A standalone library of the GFN-FF method. Extracted in large parts from the xtb program.☆19May 10, 2026Updated last month
- An API for the Polarizable Continuum Model☆36May 31, 2023Updated 3 years ago
- Computational Chemistry☆27Jul 11, 2025Updated 11 months ago
- [TMLR 2024 J2C Certification] Generalizing Denoising to Non-Equilibrium Structures Improves Equivariant Force Fields☆43Feb 11, 2025Updated last year
- A package to identify matched molecular pairs and use them to predict property changes.☆24Apr 30, 2024Updated 2 years ago
- Ionic liquid force field parameters (OPLS-2009IL and OPLS-VSIL)☆77May 28, 2026Updated 2 weeks ago
- An automated enhanced sampling generation of training sets for chemically reactive machine learning interatomic potentials☆23Jun 6, 2026Updated last week
- Virtual machines for every use case on DigitalOcean • AdGet dependable uptime with 99.99% SLA, simple security tools, and predictable monthly pricing with DigitalOcean's virtual machines, called Droplets.
- AutoTST: A framework to perform automated transition state theory calculations☆45Apr 27, 2026Updated last month
- ☆18Dec 5, 2025Updated 6 months ago
- RGM: Random Geological Model Generation package☆16Mar 13, 2026Updated 3 months ago
- A geometry-complete SE(3)-equivariant perceptron network (GCPNet) for 3D graphs. (Bioinformatics)☆55Apr 20, 2025Updated last year
- AIMNet-NSE model☆48Dec 17, 2023Updated 2 years ago
- Data relevant to the article "Machine learning determination of atomic dynamics at grain boundaries" https://arxiv.org/abs/1803.01416☆11Oct 2, 2018Updated 7 years ago
- Unsupervised learning of structure in systems of interacting particles.☆13Nov 13, 2023Updated 2 years ago