[{"data":1,"prerenderedAt":-1},["ShallowReactive",2],{"project-2085":3},{"id":4,"name":5,"fullName":6,"owner":7,"repo":5,"description":8,"homepage":9,"htmlUrl":10,"language":11,"languages":10,"totalLinesOfCode":10,"stars":12,"forks":13,"watchers":14,"openIssues":15,"contributorsCount":16,"subscribersCount":16,"size":16,"stars1d":16,"stars7d":14,"stars30d":13,"stars90d":16,"forks30d":16,"starsTrendScore":16,"compositeScore":17,"rankGlobal":10,"rankLanguage":10,"license":18,"archived":19,"fork":19,"defaultBranch":20,"hasWiki":21,"hasPages":19,"topics":22,"createdAt":10,"pushedAt":10,"updatedAt":23,"readmeContent":24,"aiSummary":25,"trendingCount":16,"starSnapshotCount":16,"syncStatus":15,"lastSyncTime":26,"discoverSource":27},2085,"moltui","kszenes\u002Fmoltui","kszenes","A Terminal Molecular Viewer Based on Unicode","",null,"Python",141,9,1,2,0,3,"MIT License",false,"master",true,[],"2026-06-12 02:00:36","# MolTUI\n\n**MolTUI** is a terminal **molecular** and **crystallographic** viewer designed for **quick inspection** of **geometries**, **trajectories**, **orbitals** and **normal modes** directly in the **terminal** using **Unicode** characters.\nIdeal for **remote SSH sessions** and **lightweight analyses**.\n\n\u003Cimg width=\"480\" height=\"480\" alt=\"benzene\" src=\"https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002Fc71de594-9dd3-4cb4-9754-e86dc663f730\" \u002F>\n\n## Installation\n\n```bash\npip install moltui\n# or\nuv tool install moltui\n```\n\n## Usage\n\n```bash\nmoltui \u003Cfile>\n```\n\n## Features\n\n**MolTUI** is organized in a series of **modes** that can be **cycled** using the `m` (forward) and `M` (backward) keys.\nEach mode opens a respective **sidebar** which can be **toggled** on and off with `S`.\nThe modes consist of **molecular orbitals**, **normal modes** and **geometry** and availability depends on the file format that was opened.\n\n\n### Visualize Orbitals\n\n- The **rendering** of orbitals can be toggled via `o`.\n- **Molden** and **.gbw** files can contain **multiple molecular orbitals**. **Cycle** through MOs with `n`ext and `p`rev.\n\n\u003Cimg width=\"1512\" height=\"926\" alt=\"image\" src=\"https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002F4c1743ba-aff0-4683-92a7-7ebfaa361258\" \u002F>\n\n### Analyze Geometry\n\n- **Bond lengths, angles and dihedrals** can be viewed using the `g`eometry key which opens a sidebar. Navigate between tabs via `\u003Ctab>`.\n- The quantity is **highlighted in yellow** on the molecule.\n- **Sort** the quantity in increasing magnitude via `s`.\n- **Atom indices** can be toggled via `#`.\n\n\u003Cimg width=\"1510\" height=\"923\" alt=\"image\" src=\"https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002F8a6dab9a-d377-4d16-bfe1-89c83d0763a1\" \u002F>\n\n#### Periodic Systems\n\n- **Periodic systems** can be provided using the **extended XYZ** and **CIF** file formats\n- The **toggling** of the **periodicity** is achieved via the `b` key\n- The **rendering of the box** can be toggled in the visual pane\n\n\u003Cimg width=\"1508\" height=\"899\" alt=\"image\" src=\"https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002F5604ec3a-942c-427e-bef6-fc100be8f96c\" \u002F>\n\n\n### Animations\n\n#### Trajectories\n\n**Trajectories** can be provided in the **multi-XYZ** file format (essentially multiple XYZ files concatenated together).\n**Toggle** a looping **animation** of the trajectory using `\u003Cspace>` and **cycle** individual **frames** using `[` and `]`.\nThe **geometry** sidebar values **updates live** with the **current frame**'s geometry.\n\n\u003Cimg width=\"1200\" height=\"733\" alt=\"geom-opt\" src=\"https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002Fb66d6cfb-c4ae-4c56-ba9c-3c26a4fcdf20\" \u002F>\n\n#### Normal Modes\n\n**Normal modes** can be provided either via the **Molden** or Orca `.hess` file formats.\n**Animation** playing can be **toggled** with `\u003Cspace>`.\n\n\u003Cimg width=\"1920\" height=\"1080\" alt=\"normal-modes2\" src=\"https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002Fc13326ff-e24e-46d6-8b24-818b18bac73c\" \u002F>\n\n\n### Export to PNG Format\n\nThe `e` key **exports** the current **scene** to a **PNG**.\n\n\u003Cimg width=\"800\" height=\"600\" alt=\"benzene_hf 021\" src=\"https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002F2ca67320-9053-4b86-989f-b2abfaca8864\" \u002F>\n\n### Tune Visuals\n\nThe `V` key opens a sidebar where the **isovalue**, molecule **style** and **lighting** can be modified.\n\n\u003Cimg width=\"1229\" height=\"877\" alt=\"image\" src=\"https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002F177d4c5a-df88-4fb6-8fd7-5b51c0c467ef\" \u002F>\n\nThe lower case `v` cycles between the **styles**.\n\n| CPK | Licorice | VDW |\n|--------|--------|--------|\n| ![](https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002F304b38f9-5fee-4bbc-89f6-062eb1fb0962) | ![](https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002Fb96f1780-90c0-49c2-8dd0-784602390f43) | ![](https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002Fd32b81b4-72b8-4ae5-9312-2ef7a73030bb) |\n\nToggle between **light** and **dark** mode with `i`.\n\n| Light | Dark |\n| --- | --- |\n|![](https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002Fa82b5220-4eb4-4105-ada3-5ba1778f7dd6) | ![](https:\u002F\u002Fgithub.com\u002Fuser-attachments\u002Fassets\u002F304b38f9-5fee-4bbc-89f6-062eb1fb0962) |\n\n\n## Supported formats\n\n| Format                | Geometry | Trajectory | Orbitals | Normal Modes |\n|-----------------------|:--------:|:----------:|:--------:|:------------:|\n| **XYZ** \u002F **extXYZ**  | ✓        | ✓          | —        | —            |\n| **CIF**               | ✓        | —          | —        | —            |\n| Gaussian **ZMAT**     | ✓        | —          | —        | —            |\n| Gaussian **Cube**     | ✓        | —          | ✓        | —            |\n| **Molden**            | ✓        | —          | ✓        | ✓            |\n| Gaussian **.fchk**    | ✓        | ✓          | ✓        | ✓            |\n| Orca **.GBW**¹        | ✓        | —          | ✓        | —            |\n| Orca **.hess**        | ✓        | —          | —        | ✓            |\n| **TrexIO**²           | ✓        | —          | ✓        | —            |\n\n✓ supported; — not part of the file format\n\n¹ Requires `orca_2mkl` in `PATH`\n\n² Requires installing `moltui[trexio]`\n\n### Quantum Chemistry Inputs\n\nThe molecular structures can be viewed from the inputs of the following programs\n\n- **Orca**, **Molcas**, **Q-Chem**, **Gaussian**, **NWChem**, **Turbomole**, **Molpro**, **MRCC**, **CFOUR**, **Psi4**, **GAMESS** **Jaguar**\n\n\n## Keybindings\n\n### Navigation\n\n| Key | Action |\n|-----|--------|\n| `h\u002Fj\u002Fk\u002Fl` or arrows | **Rotate** left\u002Fdown\u002Fup\u002Fright |\n| `,\u002F.` | **Roll** clockwise\u002Fcounter-clockwise |\n| `J\u002FK` or `+\u002F-` | **Zoom** out\u002Fin |\n| `t` | Toggle **pan\u002Frotation** mode |\n| `c` | **Center** view |\n| `r` | **Reset** view |\n\n### Display\n\n| Key | Action |\n|-----|--------|\n| `o` | Toggle **orbital isosurfaces** |\n| `i` | Toggle **dark\u002Flight** theme |\n| `B` | Toggle **bonds** |\n| `b` | Toggle **periodicity** |\n| `e` | **Export** PNG |\n| `v` | Toggle **style** (CPK, Licorice, VDW) |\n| `#` | Toggle **atom numbers** |\n\n### Panels\n\n| Key | Action |\n|-----|--------|\n| `m` \u002F `M` | Cycle sidebar **mode** forward\u002Fbackward (Geometry, MO, Normal Modes) |\n| `S` | Toggle current **sidebar** (hide\u002Fshow) |\n| `V` | Toggle **Visual settings** panel |\n| `n\u002Fp` | **Next\u002Fprevious** row in the active sidebar table |\n| `d\u002Fu` | Half page **down\u002Fup** in datatable |\n| `g\u002FG` | **Top\u002Fbottom** of the datatable |\n\n### Geometry panel\n\n| Key | Action |\n|-----|--------|\n| `Tab\u002FShift+Tab` | Switch **Bonds\u002FAngles\u002FDihedrals** tab |\n| `s` | Toggle **sort by value** for active tab |\n\n### Visual panel\n\n| Key | Action |\n|-----|--------|\n| `n\u002Fp` | Move focus to **next\u002Fprevious** control |\n| `Tab\u002FShift+Tab` | **Increase\u002Fdecrease** focused slider, or cycle style option |\n\n### Animation and modes\n\n| Key | Action |\n|-----|--------|\n| `Space` | Toggle **play\u002Fpause** trajectory or normal mode animation |\n| `[` \u002F `]` | Previous\u002Fnext **animation step** (frame\u002Fphase) |\n\n### General\n\n| Key | Action |\n|-----|--------|\n| `q` | **Quit** |\n\n## Known Issues\n\n- Only up to `g`-shells are implemented as this is the highest orbital shell officially supported by the Molden format.\n- The content is rendered using braille Unicode characters and, therefore, the quality of rendering can depend on the font and terminal emulator. All figures in the repository have been generated using the JetBrains Mono Nerd Font in the Kitty terminal. \n- The Orca GBW file format is typically incompatible between versions. Therefore, the `orca_2mkl` should ideally be of the same version as the Orca version used to produce the GBW file. Newer version of Orca can try to recover earlier GBW files using the [rescue](https:\u002F\u002Forca-manual.mpi-muelheim.mpg.de\u002Fcontents\u002Fquickstartguide\u002Ftroubleshooting.html#using-old-orca-inputs) feature. \n\n## Acknowledgements\n\nParser tests are cross-validated with data and reference parsers from [IODATA](https:\u002F\u002Fgithub.com\u002Ftheochem\u002Fiodata), [cclib](https:\u002F\u002Fgithub.com\u002Fcclib\u002Fcclib) \u002F [cclib-data](https:\u002F\u002Fgithub.com\u002Fcclib\u002Fcclib-data), [PySCF](https:\u002F\u002Fgithub.com\u002Fpyscf\u002Fpyscf), and [ASE](https:\u002F\u002Fgitlab.com\u002Fase\u002Fase).\n","MolTUI 是一个基于 Unicode 字符的终端分子和晶体结构查看器，旨在快速检查几何结构、轨迹、轨道和振动模式。该项目利用 Python 开发，能够在终端中直接显示复杂的化学结构，支持多种文件格式如 Molden、.gbw、扩展 XYZ 和 CIF 等。其核心功能包括多模式切换、侧边栏信息展示、轨道渲染及周期性系统的可视化等，用户可以通过简单的键盘操作实现对分子属性的交互式分析。MolTUI 特别适合在远程 SSH 会话或需要轻量级分析工具时使用，为科研人员提供了一种便捷高效的分子结构研究手段。","2026-06-11 02:48:01","CREATED_QUERY"]